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

• ChemBase编号: 579190
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H22N4O3/c1-3-4-10-7-18(8-11(10)14(20)21)13(19)6-5-12-15-9(2)16-17-12/h10-11H,3-8H2,1-2H3,(H,20,21)(H,15,16,17)/t10-,11-/m1/s1
• InChIKey: LAQJDDFXFGALLB-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9745774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74304885
• LogD (pH = 7.4): -2.395781
• Log P: 0.5988224
• 摩尔折射率: 77.794 cm^3
• 极化性: 29.349266 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: 0.5
• LOG S: -1.77
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6