(1R,5S,6S)-N-(2-hydroxyethyl)-N-methyl-3-{[4-(methylsulfamoyl)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 383952
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1ccc(S(=O)(=O)NC)cc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)S(=O)(=O)NC)C
• InChI: InChI=1S/C17H25N3O4S/c1-18-25(23,24)13-5-3-12(4-6-13)9-20-10-14-15(11-20)16(14)17(22)19(2)7-8-21/h3-6,14-16,18,21H,7-11H2,1-2H3/t14-,15+,16+
• InChIKey: MVMQLQXAFDDYQW-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-(2-hydroxyethyl)-N-methyl-3-{[4-(methylsulfamoyl)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-(2-hydroxyethyl)-N-methyl-3-{[4-(methylsulfamoyl)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(2-hydroxyethyl)-N-methyl-3-{4-[(methylamino)sulfonyl]benzyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.177572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1796148
• LogD (pH = 7.4): -1.438987
• Log P: -0.85515
• 摩尔折射率: 95.8841 cm^3
• 极化性: 37.79445 Å^3
• 极化表面积: 89.95 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: 2
• Log P: -0.99
• LOG S: -2.34
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6