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

• ChemBase编号: 509792
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1ncnc1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CCn1ncnc1
• InChI: InChI=1S/C17H20N4O3/c1-12-4-2-3-5-13(12)14-8-20(9-15(14)17(23)24)16(22)6-7-21-11-18-10-19-21/h2-5,10-11,14-15H,6-9H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: RVZBMHOULYCWQM-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.7528195
• 摩尔折射率: 99.7698 cm^3
• 极化性: 33.380642 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.04393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61521
• LogD (pH = 7.4): -2.2753925

Provided by Chembridge

• Log P: 0.91
• LOG S: -2.37
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1