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

• ChemBase编号: 422619
• 分子式: C13H19ClN4O3
• 平均质量: 314.76796
• 单一同位素质量: 314.11456817
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@@H](C(=O)O)[C@@H](C1)CCC)Cl
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C13H19ClN4O3/c1-2-3-8-6-18(7-9(8)12(20)21)11(19)5-4-10-15-13(14)17-16-10/h8-9H,2-7H2,1H3,(H,20,21)(H,15,16,17)/t8-,9-/m1/s1
• InChIKey: RLFPNFUJVLYUAS-RKDXNWHRSA-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-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9122746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46809298
• LogD (pH = 7.4): -2.1234102
• Log P: 1.1263571
• 摩尔折射率: 78.6682 cm^3
• 极化性: 29.675108 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.78
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6