(1S,5R)-6-(1-methyl-1H-indole-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 408748
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)n(c2c(c1)cccc2)C
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-25-21-7-3-2-6-19(21)11-22(25)23(28)27-15-18-8-9-20(27)16-26(14-18)13-17-5-4-10-24-12-17/h2-7,10-12,18,20H,8-9,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: WWWMJJVVUCISCU-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-1H-indole-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylindole-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-indol-2-yl)carbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20592241
• LogD (pH = 7.4): 1.9255376
• Log P: 2.4376838
• 摩尔折射率: 111.1177 cm^3
• 极化性: 43.654514 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3