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

• ChemBase编号: 865184
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc([nH]n1)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-11-5-3-4-6-13(11)14-9-22(10-15(14)18(24)25)17(23)8-7-16-19-12(2)20-21-16/h3-6,14-15H,7-10H2,1-2H3,(H,24,25)(H,19,20,21)/t14-,15+/m0/s1
• InChIKey: SKSLOBVZGFYKQK-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.022029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12849338
• LogD (pH = 7.4): -1.5460798
• Log P: 1.424838
• 摩尔折射率: 93.7282 cm^3
• 极化性: 35.136738 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: 1.29
• LOG S: -2.8
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5