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

• ChemBase编号: 784825
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: S(=O)(=O)(CCN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2S/c25-27(26,21-7-2-1-3-8-21)13-12-24-15-18-9-10-20(24)17-23(14-18)16-19-6-4-5-11-22-19/h1-8,11,18,20H,9-10,12-17H2/t18-,20+/m0/s1
• InChIKey: SPYHAFLNZHCNDY-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(benzenesulfonyl)ethyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(benzenesulfonyl)ethyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(phenylsulfonyl)ethyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.204979
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6012605
• LogD (pH = 7.4): 1.8787087
• Log P: 1.9898664
• 摩尔折射率: 107.3891 cm^3
• 极化性: 43.169594 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -0.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6