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

• ChemBase编号: 778885
• 分子式: C13H17ClN4O3
• 平均质量: 312.75208
• 单一同位素质量: 312.0989181
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc(n[nH]1)Cl)C1CC1)C(=O)O
• Canonical SMILES: Clc1n[nH]c(n1)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H17ClN4O3/c14-13-15-10(16-17-13)3-4-11(19)18-5-8(7-1-2-7)9(6-18)12(20)21/h7-9H,1-6H2,(H,20,21)(H,15,16,17)/t8-,9+/m0/s1
• InChIKey: JMOYNIPSOPTIIQ-DTWKUNHWSA-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-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.798766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1989028
• LogD (pH = 7.4): -2.8004332
• Log P: 0.50508165
• 摩尔折射率: 76.8136 cm^3
• 极化性: 28.971575 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: 0.81
• LOG S: -2.17
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5