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

• ChemBase编号: 472656
• 分子式: C15H17ClN6O3
• 平均质量: 364.78688
• 单一同位素质量: 364.10506611
• SMILES: n1n(cc(n1)CNC(=O)Nc1cc(Cl)ccc1)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)NCc1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C15H17ClN6O3/c16-9-2-1-3-10(4-9)19-15(25)18-6-11-8-22(21-20-11)12-5-13(14(23)24)17-7-12/h1-4,8,12-13,17H,5-7H2,(H,23,24)(H2,18,19,25)/t12-,13-/m0/s1
• InChIKey: AKQZBUHTQREFQP-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2543207
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.6396966
• LogD (pH = 7.4): -1.6400489
• Log P: -1.6396927
• 摩尔折射率: 101.7709 cm^3
• 极化性: 34.40425 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: 0.52
• LOG S: -4.37
• 极化表面积: 121.17 Å^2
• 可自由旋转的化学键: 5