(4aR,9aS)-6-cyclohexyl-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-one

• ChemBase ID: 181299
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: N1[C@H]2[C@@H](c3c1ccc(c3)C1CCCCC1)CCCC2=O
• Canonical SMILES: O=C1CCC[C@H]2[C@@H]1Nc1c2cc(cc1)C1CCCCC1
• InChI: InChI=1S/C18H23NO/c20-17-8-4-7-14-15-11-13(12-5-2-1-3-6-12)9-10-16(15)19-18(14)17/h9-12,14,18-19H,1-8H2/t14-,18+/m1/s1
• InChIKey: UGXRDAJXBKMLPI-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,9aS)-6-cyclohexyl-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-one
• IUPAC Traditional name: (4aR,9aS)-6-cyclohexyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-one

Database IDs

• PubChem SID: 164237209
• PubChem CID: 11864704

CALCULATED PROPERTIES

• Acid pKa: 16.40024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.221956
• LogD (pH = 7.4): 4.2222457
• Log P: 4.2222495
• Molar Refractivity: 82.4303 cm^3
• Polarizability: 31.38078 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds