(1R,5R)-3-(benzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 609177
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1ccccc1
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H20N2O2S/c1-15-9-12-7-8-13(15)11-16(10-12)19(17,18)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3/t12-,13-/m1/s1
• InChIKey: VOAYRPKOMOKWFD-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(benzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(benzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-(phenylsulfonyl)-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): -0.5709149
• LogD (pH = 7.4): 1.0760454
• Log P: 1.4438344
• 摩尔折射率: 75.8808 cm^3
• 极化性: 30.401306 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1