(3S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 671046
• 分子式: C15H16ClN5O3
• 平均质量: 349.77224
• 单一同位素质量: 349.09416708
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc(n[nH]1)Cl)c1ncccc1)C(=O)O
• Canonical SMILES: Clc1n[nH]c(n1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C15H16ClN5O3/c16-15-18-12(19-20-15)4-5-13(22)21-7-9(10(8-21)14(23)24)11-3-1-2-6-17-11/h1-3,6,9-10H,4-5,7-8H2,(H,23,24)(H,18,19,20)/t9-,10-/m1/s1
• InChIKey: WTFWEEPESVOVKF-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.489457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5400138
• LogD (pH = 7.4): -3.0138109
• Log P: -0.68721306
• 摩尔折射率: 86.9294 cm^3
• 极化性: 32.839195 Å^3
• 极化表面积: 112.07 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: 2
• Log P: 0.35
• LOG S: -2.06
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 5