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

• ChemBase编号: 529381
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1nc(n[nH]1)C)C(=O)O
• Canonical SMILES: Cc1n[nH]c(n1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C16H20N4O2/c1-10-5-3-4-6-12(10)13-7-20(8-14(13)16(21)22)9-15-17-11(2)18-19-15/h3-6,13-14H,7-9H2,1-2H3,(H,21,22)(H,17,18,19)/t13-,14+/m0/s1
• InChIKey: XTAVOYYQCHCJLY-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.264745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82630736
• LogD (pH = 7.4): -0.95236254
• Log P: -0.8289804
• 摩尔折射率: 84.6483 cm^3
• 极化性: 31.74162 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -4.9
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4