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

• ChemBase编号: 766227
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1n(cc(n1)CNC(=O)Nc1cc(c(cc1)C)C)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)NCc1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C17H22N6O3/c1-10-3-4-12(5-11(10)2)20-17(26)19-7-13-9-23(22-21-13)14-6-15(16(24)25)18-8-14/h3-5,9,14-15,18H,6-8H2,1-2H3,(H,24,25)(H2,19,20,26)/t14-,15-/m0/s1
• InChIKey: OGTFBPMZHXRWKI-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2543232
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.2168986
• LogD (pH = 7.4): -1.2172502
• Log P: -1.2168945
• 摩尔折射率: 107.0485 cm^3
• 极化性: 35.980385 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: 0.38
• LOG S: -4.21
• 极化表面积: 121.17 Å^2
• 可自由旋转的化学键: 5