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

• ChemBase编号: 550732
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc(n[nH]1)Cl)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Clc1n[nH]c(n1)CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H19ClN4O3/c1-10-4-2-3-5-11(10)12-8-22(9-13(12)16(24)25)15(23)7-6-14-19-17(18)21-20-14/h2-5,12-13H,6-9H2,1H3,(H,24,25)(H,19,20,21)/t12-,13+/m0/s1
• InChIKey: XCDVTUUNJMWQHB-QWHCGFSZSA-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-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9708402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34637466
• LogD (pH = 7.4): -1.3336664
• Log P: 1.8844452
• 摩尔折射率: 94.6024 cm^3
• 极化性: 35.438786 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.81
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5