Mrv0541 05061311232D          

 20 21  0  0  0  0            999 V2000
    8.9560    6.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176    6.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    6.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6506    5.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355    6.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    5.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    2.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    5.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    7.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    3.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 20 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033078

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCCC1CC(=O)CC1CCC(CC(C)=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O2/c1-12(19)9-14-6-7-15(18(14)3)11-16(20)10-13-5-4-8-17(13)2/h13-15H,4-11H2,1-3H3

> <INCHI_KEY>
UBFAEXSSMSJTQV-UHFFFAOYSA-N

> <FORMULA>
C16H28N2O2

> <MOLECULAR_WEIGHT>
280.4057

> <EXACT_MASS>
280.21507815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.90202519001811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-methyl-5-(2-oxopropyl)pyrrolidin-2-yl]-3-(1-methylpyrrolidin-2-yl)propan-2-one

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.3988199683333327

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.610433124650104

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.58384465423778

> <JCHEM_PKA_STRONGEST_BASIC>
8.651389473348983

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
80.87929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-methyl-5-(2-oxopropyl)pyrrolidin-2-yl]-3-(1-methylpyrrolidin-2-yl)propan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phygrine

> <CAS>
148139-97-3

$$$$