(1R,5R)-3-methanesulfonyl-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 621475
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(N4CCCC4)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O3S/c1-26(24,25)21-12-15-8-9-16(14-21)22(13-15)19(23)17-6-2-3-7-18(17)20-10-4-5-11-20/h2-3,6-7,15-16H,4-5,8-14H2,1H3/t15-,16+/m0/s1
• InChIKey: AFNNLUYWWMDHPW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[2-(1-pyrrolidinyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9237444
• LogD (pH = 7.4): 0.92421246
• Log P: 0.9242184
• 摩尔折射率: 102.6431 cm^3
• 极化性: 39.549847 Å^3
• 极化表面积: 60.93 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: 0.65
• LOG S: -2.51
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2