(2S,4S)-4-amino-1-(2-methoxy-5-sulfamoylbenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 845690
• 分子式: C13H17N3O6S
• 平均质量: 343.35558
• 单一同位素质量: 343.08380628
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2OC)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@H](C[C@H]1C(=O)O)N)S(=O)(=O)N
• InChI: InChI=1S/C13H17N3O6S/c1-22-11-3-2-8(23(15,20)21)5-9(11)12(17)16-6-7(14)4-10(16)13(18)19/h2-3,5,7,10H,4,6,14H2,1H3,(H,18,19)(H2,15,20,21)/t7-,10-/m0/s1
• InChIKey: PEKNINZECACDRZ-XVKPBYJWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-methoxy-5-sulfamoylbenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-(2-methoxy-5-sulfamoylbenzoyl)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-[5-(aminosulfonyl)-2-methoxybenzoyl]-L-proline

理论计算性质

JChem

• Acid pKa: 2.5504298
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.702283
• LogD (pH = 7.4): -3.7066832
• Log P: -3.7021391
• 摩尔折射率: 79.8972 cm^3
• 极化性: 31.684546 Å^3
• 极化表面积: 153.02 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: 7
• 质子供体: 3
• Log P: -1.97
• LOG S: -1.33
• 极化表面积: 153.02 Å^2
• 可自由旋转的化学键: 4