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

• ChemBase编号: 530333
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(cnn1)C(C)C)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)22-11-19-20-17(22)10-21-8-15(16(9-21)18(23)24)14-7-5-4-6-13(14)3/h4-7,11-12,15-16H,8-10H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: RFVLXOSQOZWJSC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4431384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0151589
• LogD (pH = 7.4): -1.0663269
• Log P: -1.0146189
• 摩尔折射率: 94.3975 cm^3
• 极化性: 35.42514 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.43
• LOG S: -5.74
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5