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

• ChemBase编号: 765040
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3c([nH]c4c3cccc4)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N3O3S/c1-13-17(16-5-3-4-6-18(16)20-13)9-19(23)22-11-14-7-8-15(22)12-21(10-14)26(2,24)25/h3-6,14-15,20H,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: XIYYXZZBUWYNBP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: (1R*,5R*)-6-[(2-methyl-1H-indol-3-yl)acetyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.262468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6888656
• LogD (pH = 7.4): 0.68886584
• Log P: 0.68886584
• 摩尔折射率: 100.9611 cm^3
• 极化性: 40.764378 Å^3
• 极化表面积: 73.48 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: 1
• Log P: 2.03
• LOG S: -3.67
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2