(2S)-1-{2-[N-(4-methylphenyl)methanesulfonamido]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 426149
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(N(CC(=O)N1[C@H](C(=O)N)CCC1)c1ccc(cc1)C)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)CN(S(=O)(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C15H21N3O4S/c1-11-5-7-12(8-6-11)18(23(2,21)22)10-14(19)17-9-3-4-13(17)15(16)20/h5-8,13H,3-4,9-10H2,1-2H3,(H2,16,20)/t13-/m0/s1
• InChIKey: JBEWYQNINXGWGA-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[N-(4-methylphenyl)methanesulfonamido]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[N-(4-methylphenyl)methanesulfonamido]acetyl}pyrrolidine-2-carboxamide
• 别名: (2S)-1-{[(4-methylphenyl)(methylsulfonyl)amino]acetyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6911955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5093303
• LogD (pH = 7.4): -0.5093303
• Log P: -0.5093303
• 摩尔折射率: 85.5724 cm^3
• 极化性: 33.890236 Å^3
• 极化表面积: 100.78 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.52
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 4