(2S,4S)-4-amino-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 634304
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClN4O2/c16-11-3-1-9(2-4-11)14-10(6-18-19-14)7-20-8-12(17)5-13(20)15(21)22/h1-4,6,12-13H,5,7-8,17H2,(H,18,19)(H,21,22)/t12-,13-/m0/s1
• InChIKey: KJGMQBQMPNOSNU-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-L-proline

理论计算性质

JChem

• Acid pKa: 1.0075445
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0947318
• LogD (pH = 7.4): -0.7944009
• Log P: -0.7109485
• 摩尔折射率: 84.2034 cm^3
• 极化性: 33.83161 Å^3
• 极化表面积: 95.24 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: 3
• Log P: 1.06
• LOG S: -4.51
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 4