(1R,5R)-3-methanesulfonyl-6-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 685686
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(c(n4cccc4)cc3)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccc(c(c1)C)n1cccc1
• InChI: InChI=1S/C20H25N3O3S/c1-15-11-17(6-8-19(15)21-9-3-4-10-21)20(24)23-13-16-5-7-18(23)14-22(12-16)27(2,25)26/h3-4,6,8-11,16,18H,5,7,12-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: YDYJOQVRJBELKR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[3-methyl-4-(pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]-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): 1.8853168
• LogD (pH = 7.4): 1.8853171
• Log P: 1.8853171
• 摩尔折射率: 115.4671 cm^3
• 极化性: 41.493404 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: 1.96
• LOG S: -3.7
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2