(2S)-1-{2-[N-(3-methylphenyl)methanesulfonamido]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 502127
• 分子式: C15H20N2O5S
• 平均质量: 340.3947
• 单一同位素质量: 340.10929275
• SMILES: S(=O)(=O)(N(CC(=O)N1[C@H](C(=O)O)CCC1)c1cc(ccc1)C)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C15H20N2O5S/c1-11-5-3-6-12(9-11)17(23(2,21)22)10-14(18)16-8-4-7-13(16)15(19)20/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,19,20)/t13-/m0/s1
• InChIKey: PBEXNLHMZYCAHO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[N-(3-methylphenyl)methanesulfonamido]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{2-[N-(3-methylphenyl)methanesulfonamido]acetyl}pyrrolidine-2-carboxylic acid
• 别名: (2S)-1-{[(3-methylphenyl)(methylsulfonyl)amino]acetyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3892035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8002821
• LogD (pH = 7.4): -3.108007
• Log P: 0.29761234
• 摩尔折射率: 83.7502 cm^3
• 极化性: 33.227665 Å^3
• 极化表面积: 94.99 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: 1
• Log P: 1.85
• LOG S: -3.26
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4