2-(1H-indol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 505075
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3ccc4c3cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cn1ccc2c1cccc2
• InChI: InChI=1S/C18H23N3O3S/c1-25(23,24)20-10-14-6-7-16(12-20)21(11-14)18(22)13-19-9-8-15-4-2-3-5-17(15)19/h2-5,8-9,14,16H,6-7,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: FSBDAVZEYKXBRQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(indol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-(1H-indol-1-ylacetyl)-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): 0.55321556
• LogD (pH = 7.4): 0.55321556
• Log P: 0.55321556
• 摩尔折射率: 95.4851 cm^3
• 极化性: 39.00435 Å^3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.69
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2