(1S,5R)-6-(1H-indole-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 434820
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C24H27N3O2/c1-29-22-7-3-17(4-8-22)13-26-14-18-2-6-21(16-26)27(15-18)24(28)20-5-9-23-19(12-20)10-11-25-23/h3-5,7-12,18,21,25H,2,6,13-16H2,1H3/t18-,21+/m0/s1
• InChIKey: ZPMFHAQSILUBSP-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1H-indole-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1H-indole-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1H-indol-5-ylcarbonyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.914407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8822777
• LogD (pH = 7.4): 2.6469493
• Log P: 3.3540077
• Molar Refractivity: 114.9636 cm^3
• Polarizability: 45.30158 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -4.15
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4