(3S,4R)-1-(2,6-dimethoxybenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 436230
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: N1(C(=O)c2c(OC)cccc2OC)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)OC
• InChI: InChI=1S/C19H20N2O5/c1-25-15-4-3-5-16(26-2)17(15)18(22)21-10-13(14(11-21)19(23)24)12-6-8-20-9-7-12/h3-9,13-14H,10-11H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: RZCFWRAGGKONHU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,6-dimethoxybenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,6-dimethoxybenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,6-dimethoxybenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6520045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54712623
• LogD (pH = 7.4): -2.1050687
• Log P: -0.0014698678
• 摩尔折射率: 93.8928 cm^3
• 极化性: 35.937405 Å^3
• 极化表面积: 88.96 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.24
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5