(2S)-1-{[4-(4-carbamoylpyridin-2-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 738649
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N1([C@H](C(=O)O)CCC1)Cc1ccc(c2cc(C(=O)N)ccn2)cc1
• Canonical SMILES: NC(=O)c1ccnc(c1)c1ccc(cc1)CN1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C18H19N3O3/c19-17(22)14-7-8-20-15(10-14)13-5-3-12(4-6-13)11-21-9-1-2-16(21)18(23)24/h3-8,10,16H,1-2,9,11H2,(H2,19,22)(H,23,24)/t16-/m0/s1
• InChIKey: FLHBBXGXZWSOID-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[4-(4-carbamoylpyridin-2-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{[4-(4-carbamoylpyridin-2-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• 别名: 1-{4-[4-(aminocarbonyl)pyridin-2-yl]benzyl}-L-proline

理论计算性质

JChem

• Acid pKa: 1.3447992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0550944
• LogD (pH = 7.4): -1.0549392
• Log P: -1.054469
• 摩尔折射率: 89.6573 cm^3
• 极化性: 35.56243 Å^3
• 极化表面积: 96.52 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -4.29
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 5