(1R,5R)-6-[2-(benzenesulfonyl)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 327266
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(CCS(=O)(=O)c3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CCS(=O)(=O)c1ccccc1)N(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-19(2)18(22)21-13-15-8-9-16(14-21)20(12-15)10-11-25(23,24)17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: MVWPTRKHJYXEDR-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.204975
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09101002
• LogD (pH = 7.4): 0.72365296
• Log P: 0.7422948
• 摩尔折射率: 98.1969 cm^3
• 极化性: 38.98946 Å^3
• 极化表面积: 60.93 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: 1.71
• LOG S: -3.33
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4