Mrv0541 02241211192D          

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    0.0963    0.0846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023055

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(/C)C(=O)OC1C(O)C2CC(CC1N2C)OC(=O)C(\C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+

> <INCHI_KEY>
FRQMNJFBOJQRAQ-JMQWPVDRSA-N

> <FORMULA>
C18H27NO5

> <MOLECULAR_WEIGHT>
337.4107

> <EXACT_MASS>
337.188922979

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.047467282859955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.6214428403333345

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.525483597572258

> <JCHEM_PKA_STRONGEST_BASIC>
7.705146347237292

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
90.66839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,6-Ditigloyloxytropan-7-ol

> <CAS>
7159-86-6

$$$$