(2S,4S)-4-{4-[2-(3-methylbut-2-enamido)propan-2-yl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 338476
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)O)C(NC(=O)C=C(C)C)(C)C
• Canonical SMILES: CC(=CC(=O)NC(c1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)O)(C)C)C
• InChI: InChI=1S/C15H23N5O3/c1-9(2)5-13(21)17-15(3,4)12-8-20(19-18-12)10-6-11(14(22)23)16-7-10/h5,8,10-11,16H,6-7H2,1-4H3,(H,17,21)(H,22,23)/t10-,11-/m0/s1
• InChIKey: XEMTXYGKTKSACF-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{4-[2-(3-methylbut-2-enamido)propan-2-yl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-{4-[2-(3-methylbut-2-enamido)propan-2-yl]-1,2,3-triazol-1-yl}pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-4-(4-{1-methyl-1-[(3-methylbut-2-enoyl)amino]ethyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4244777
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7636203
• LogD (pH = 7.4): -1.7639643
• Log P: -1.7636095
• 摩尔折射率: 95.6447 cm^3
• 极化性: 32.53609 Å^3
• 极化表面积: 109.14 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: 3
• Log P: -0.44
• LOG S: -4.55
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 5