(1R,5R)-6-benzyl-3-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 573950
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c24-26(25,17-19-9-5-2-6-10-19)23-15-20-11-12-21(16-23)22(14-20)13-18-7-3-1-4-8-18/h1-10,20-21H,11-17H2/t20-,21-/m1/s1
• InChIKey: FOHLCSZYDZMANM-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-(benzylsulfonyl)-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): 0.5746313
• LogD (pH = 7.4): 2.3220358
• Log P: 2.9304438
• 摩尔折射率: 105.0808 cm^3
• 极化性: 41.873306 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4