(2S,4S)-4-amino-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 342883
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN4O2/c17-12-3-1-11(2-4-12)15-19-6-10(7-20-15)8-21-9-13(18)5-14(21)16(22)23/h1-4,6-7,13-14H,5,8-9,18H2,(H,22,23)/t13-,14-/m0/s1
• InChIKey: AFMUSJFHMDMZFU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-L-proline

理论计算性质

JChem

• Acid pKa: 1.1511462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8492991
• LogD (pH = 7.4): -0.84134203
• Log P: -0.80744755
• 摩尔折射率: 97.8272 cm^3
• 极化性: 34.572266 Å^3
• 极化表面积: 92.34 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: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -4.85
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4