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

• ChemBase编号: 434820
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1H-indole-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1H-indole-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1H-indol-5-ylcarbonyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.914407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8822777
• LogD (pH = 7.4): 2.6469493
• Log P: 3.3540077
• 摩尔折射率: 114.9636 cm^3
• 极化性: 45.30158 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.15
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4