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

• ChemBase编号: 685387
• 分子式: C15H18N2O5S
• 平均质量: 338.37882
• 单一同位素质量: 338.09364269
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H18N2O5S/c16-23(21,22)11-5-3-10(4-6-11)14(18)17-7-12(9-1-2-9)13(8-17)15(19)20/h3-6,9,12-13H,1-2,7-8H2,(H,19,20)(H2,16,21,22)/t12-,13+/m0/s1
• InChIKey: QRPZTDVTBFCENW-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5300338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6682522
• LogD (pH = 7.4): -3.0727444
• Log P: 0.29455313
• 摩尔折射率: 82.5336 cm^3
• 极化性: 32.355743 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: -0.55
• LOG S: -2.51
• 极化表面积: 117.77 Å^2
• 可自由旋转的化学键: 4