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

• ChemBase编号: 830589
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc(n[nH]1)Cl)c1ccccc1)C(=O)O
• Canonical SMILES: Clc1n[nH]c(n1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H17ClN4O3/c17-16-18-13(19-20-16)6-7-14(22)21-8-11(12(9-21)15(23)24)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,23,24)(H,18,19,20)/t11-,12+/m0/s1
• InChIKey: LJFZFDQCDJROPA-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.8826592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25197285
• LogD (pH = 7.4): -1.8940003
• Log P: 1.3710238
• 摩尔折射率: 89.5612 cm^3
• 极化性: 33.684547 Å^3
• 极化表面积: 99.18 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.31
• 极化表面积: 99.18 Å^2