3-({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-2-ylmethyl)carbamoyl)benzoic acid

• ChemBase编号: 788778
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: N(C(=O)c1cc(C(=O)O)ccc1)(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cccc(c1)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C19H19N3O4/c23-17-8-7-16(21-17)12-22(11-15-6-1-2-9-20-15)18(24)13-4-3-5-14(10-13)19(25)26/h1-6,9-10,16H,7-8,11-12H2,(H,21,23)(H,25,26)/t16-/m0/s1
• InChIKey: ZSQBSFYISNBFNJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-2-ylmethyl)carbamoyl)benzoic acid
• IUPAC传统名: 3-({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-2-ylmethyl)carbamoyl)benzoic acid
• 别名: 3-{[{[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-2-ylmethyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6892679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7991943
• LogD (pH = 7.4): -2.38911
• Log P: 0.12399896
• 摩尔折射率: 94.0786 cm^3
• 极化性: 35.751675 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -0.89
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6