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

• ChemBase编号: 597822
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C(=O)Cc2nonc2C)C1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1nonc1C
• InChI: InChI=1S/C18H21N3O6/c1-10-14(20-27-19-10)7-16(22)21-8-12(13(9-21)18(23)24)11-5-4-6-15(25-2)17(11)26-3/h4-6,12-13H,7-9H2,1-3H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: UWQSBFROAVTREK-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.163171
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0282481
• LogD (pH = 7.4): -2.7328215
• Log P: 0.32535312
• 摩尔折射率: 94.6912 cm^3
• 极化性: 35.87617 Å^3
• 极化表面积: 114.99 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: 8
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.49
• 极化表面积: 114.99 Å^2
• 可自由旋转的化学键: 6