(2S,4S)-N,1-diethyl-4-(4-sulfamoylbenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 361840
• 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)CC)C(=O)NCC)cc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H24N4O4S/c1-3-18-16(22)14-9-12(10-20(14)4-2)19-15(21)11-5-7-13(8-6-11)25(17,23)24/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H2,17,23,24)/t12-,14-/m0/s1
• InChIKey: XLIXJRVMQARVCB-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.949931
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9498849
• LogD (pH = 7.4): -0.6739741
• Log P: -0.5592717
• 摩尔折射率: 94.8227 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.89
• LOG S: -2.44
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 6