(3S,4S)-4-cyclopropyl-1-(3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 829747
• 分子式: C15H18N2O5S
• 平均质量: 338.37882
• 单一同位素质量: 338.09364269
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H18N2O5S/c16-23(21,22)11-3-1-2-10(6-11)14(18)17-7-12(9-4-5-9)13(8-17)15(19)20/h1-3,6,9,12-13H,4-5,7-8H2,(H,19,20)(H2,16,21,22)/t12-,13+/m0/s1
• InChIKey: RWALECYOUWYTBB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[3-(aminosulfonyl)benzoyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3741457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8177524
• LogD (pH = 7.4): -3.1158812
• Log P: 0.29455313
• 摩尔折射率: 82.5336 cm^3
• 极化性: 32.355263 Å^3
• 极化表面积: 117.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.46
• 极化表面积: 117.77 Å^2
• 可自由旋转的化学键: 4