(1S,5R)-6-phenylmethanesulfonyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 636341
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c24-26(25,16-17-6-2-1-3-7-17)23-13-18-9-10-20(23)15-22(12-18)14-19-8-4-5-11-21-19/h1-8,11,18,20H,9-10,12-16H2/t18-,20+/m0/s1
• InChIKey: OOCFRKQKHACJQR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-phenylmethanesulfonyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-phenylmethanesulfonyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(benzylsulfonyl)-3-(2-pyridinylmethyl)-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): 0.71143717
• LogD (pH = 7.4): 1.7371833
• Log P: 1.7942432
• 摩尔折射率: 102.4017 cm^3
• 极化性: 40.969196 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -1.56
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4