(2S,4R)-1-methyl-N-(propan-2-yl)-4-(4-sulfamoylbenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 638892
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)NC(C)C)cc1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H24N4O4S/c1-10(2)18-16(22)14-8-12(9-20(14)3)19-15(21)11-4-6-13(7-5-11)25(17,23)24/h4-7,10,12,14H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H2,17,23,24)/t12-,14+/m1/s1
• InChIKey: IAVSSQALAWGQGX-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-methyl-N-(propan-2-yl)-4-(4-sulfamoylbenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-methyl-4-(4-sulfamoylbenzamido)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[4-(aminosulfonyl)benzoyl]amino}-N-isopropyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.949792
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.697503
• LogD (pH = 7.4): -0.5749848
• Log P: -0.49950463
• 摩尔折射率: 94.4929 cm^3
• 极化性: 37.08498 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.08
• LOG S: -2.27
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 5