(1R,5R)-6-(1,3-dimethyl-1H-indole-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 680225
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1c(C)c2c(n1C)cccc2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-13-16-6-4-5-7-17(16)20(2)18(13)19(23)22-11-14-8-9-15(22)12-21(10-14)26(3,24)25/h4-7,14-15H,8-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: VQUFOUYCWTZOAR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1,3-dimethyl-1H-indole-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(1,3-dimethylindole-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1,3-dimethyl-1H-indol-2-yl)carbonyl]-3-(methylsulfonyl)-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): 1.1662375
• LogD (pH = 7.4): 1.1662377
• Log P: 1.1662377
• 摩尔折射率: 101.5754 cm^3
• 极化性: 40.481228 Å^3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.83
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 1