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

• ChemBase编号: 525041
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(nc(nn1C)C)CN1C[C@H]([C@H](c2c(c(OC)ccc2)OC)C1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1nc(nn1C)C
• InChI: InChI=1S/C18H24N4O4/c1-11-19-16(21(2)20-11)10-22-8-13(14(9-22)18(23)24)12-6-5-7-15(25-3)17(12)26-4/h5-7,13-14H,8-10H2,1-4H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: KBHXYWOSZIHHDV-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9660563
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6684366
• LogD (pH = 7.4): -1.8925949
• Log P: -1.6675936
• 摩尔折射率: 107.7495 cm^3
• 极化性: 36.814648 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.83
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 6