(2S,4R)-N-ethyl-4-(2-fluoro-5-sulfamoylbenzamido)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 864841
• 分子式: C15H21FN4O4S
• 平均质量: 372.4150432
• 单一同位素质量: 372.12675439
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)NCC)c(cc1)F)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H21FN4O4S/c1-3-18-15(22)13-6-9(8-20(13)2)19-14(21)11-7-10(25(17,23)24)4-5-12(11)16/h4-5,7,9,13H,3,6,8H2,1-2H3,(H,18,22)(H,19,21)(H2,17,23,24)/t9-,13+/m1/s1
• InChIKey: JNIUQKWHEXVVQW-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(2-fluoro-5-sulfamoylbenzamido)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(2-fluoro-5-sulfamoylbenzamido)-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[5-(aminosulfonyl)-2-fluorobenzoyl]amino}-N-ethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.551725
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7585002
• LogD (pH = 7.4): -0.8211375
• Log P: -0.7733777
• 摩尔折射率: 90.2905 cm^3
• 极化性: 35.017483 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: -1.37
• LOG S: -2.06
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 5