(2S,4S)-4-[4-({[(3-chloro-2-methylphenyl)carbamoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 501410
• 分子式: C16H19ClN6O3
• 平均质量: 378.81346
• 单一同位素质量: 378.12071618
• SMILES: n1n(cc(n1)CNC(=O)Nc1c(c(Cl)ccc1)C)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)NCc1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C16H19ClN6O3/c1-9-12(17)3-2-4-13(9)20-16(26)19-6-10-8-23(22-21-10)11-5-14(15(24)25)18-7-11/h2-4,8,11,14,18H,5-7H2,1H3,(H,24,25)(H2,19,20,26)/t11-,14-/m0/s1
• InChIKey: KPFPDRNCWMYDDI-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2543277
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.1262752
• LogD (pH = 7.4): -1.1266272
• Log P: -1.1262712
• 摩尔折射率: 106.8121 cm^3
• 极化性: 36.155323 Å^3
• 极化表面积: 121.17 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: 6
• 质子供体: 4
• Log P: 0.98
• LOG S: -4.87
• 极化表面积: 121.17 Å^2
• 可自由旋转的化学键: 5