(2S)-1-{[(2-acetamidophenyl)carbamoyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 619918
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N1([C@H](C(=O)N)CCC1)CC(=O)Nc1c(NC(=O)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C15H20N4O3/c1-10(20)17-11-5-2-3-6-12(11)18-14(21)9-19-8-4-7-13(19)15(16)22/h2-3,5-6,13H,4,7-9H2,1H3,(H2,16,22)(H,17,20)(H,18,21)/t13-/m0/s1
• InChIKey: BDIVOEJIIDSQFR-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[(2-acetamidophenyl)carbamoyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[(2-acetamidophenyl)carbamoyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S)-1-(2-{[2-(acetylamino)phenyl]amino}-2-oxoethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.321494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.78920126
• LogD (pH = 7.4): -0.3798148
• Log P: -0.37104052
• 摩尔折射率: 84.4061 cm^3
• 极化性: 31.336191 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.44
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5