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

• ChemBase编号: 363854
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(nn1C)C)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O
• Canonical SMILES: Cc1nc(n(n1)C)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H22N4O2/c1-11-6-4-5-7-13(11)14-8-21(9-15(14)17(22)23)10-16-18-12(2)19-20(16)3/h4-7,14-15H,8-10H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: CEQQOVAQCSMVCE-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3195343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.800603
• LogD (pH = 7.4): -0.8643469
• Log P: -0.8010576
• 摩尔折射率: 99.8643 cm^3
• 极化性: 33.50002 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.81
• LOG S: -5.11
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4