4-(1H-indol-3-yl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one

• ChemBase ID: 217847
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: N1([C@H]2C[C@](C1)(CC(C2)(C)C)C)C(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1C[C@]2(C[C@H]1CC(C2)(C)C)C)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H30N2O/c1-21(2)11-17-12-22(3,14-21)15-24(17)20(25)10-6-7-16-13-23-19-9-5-4-8-18(16)19/h4-5,8-9,13,17,23H,6-7,10-12,14-15H2,1-3H3/t17-,22-/m0/s1
• InChIKey: QPSXUQATDXZIHV-JTSKRJEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-indol-3-yl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one

Database IDs

• PubChem SID: 164273757
• PubChem CID: 16407838

CALCULATED PROPERTIES

• Acid pKa: 16.170927
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.450502
• LogD (pH = 7.4): 4.450512
• Log P: 4.450512
• Molar Refractivity: 101.8447 cm^3
• Polarizability: 41.118423 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds