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

• ChemBase编号: 770417
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1nc(n[nH]1)C)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C17H22N4O4/c1-10-18-15(20-19-10)9-21-7-12(13(8-21)17(22)23)11-5-4-6-14(24-2)16(11)25-3/h4-6,12-13H,7-9H2,1-3H3,(H,22,23)(H,18,19,20)/t12-,13+/m0/s1
• InChIKey: XLBAGJPSOXRVTJ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9054997
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6862478
• LogD (pH = 7.4): -2.019645
• Log P: -1.6828845
• 摩尔折射率: 92.5335 cm^3
• 极化性: 35.060154 Å^3
• 极化表面积: 100.57 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: 2
• Log P: 0.97
• LOG S: -4.62
• 极化表面积: 100.57 Å^2
• 可自由旋转的化学键: 6