(1R,5R)-6-(3-acetylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 372786
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(C(=O)C)ccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-13(22)15-5-4-6-16(9-15)18(23)21-11-14-7-8-17(21)12-20(10-14)26(24,25)19(2)3/h4-6,9,14,17H,7-8,10-12H2,1-3H3/t14-,17+/m0/s1
• InChIKey: NPTHXVVLPYKUND-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-acetylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(3-acetylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(3-acetylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 15.883119
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04067913
• LogD (pH = 7.4): -0.04067765
• Log P: -0.04067763
• 摩尔折射率: 99.6444 cm^3
• 极化性: 38.89524 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.5
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2