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

• ChemBase编号: 572970
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C(=O)Cc2nc(n[nH]2)C)C1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C18H22N4O5/c1-10-19-15(21-20-10)7-16(23)22-8-12(13(9-22)18(24)25)11-5-4-6-14(26-2)17(11)27-3/h4-6,12-13H,7-9H2,1-3H3,(H,24,25)(H,19,20,21)/t12-,13+/m0/s1
• InChIKey: VXDLDIUMXKRNGA-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.27
• 极化表面积: 117.64 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.0775354
• LogD (pH = 7.4): -2.5881069
• Log P: 0.6793187
• 摩尔折射率: 97.0642 cm^3
• 极化性: 36.64203 Å^3
• 极化表面积: 117.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.6288152
• 质子受体: 7