(3S,4R)-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 584154
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1ncc(c(c1)O)OC)C(=O)O
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-12-5-3-4-6-14(12)15-10-21(11-16(15)19(23)24)9-13-7-17(22)18(25-2)8-20-13/h3-8,15-16H,9-11H2,1-2H3,(H,20,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: MELYZZAZQAXNDL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9408245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6114074
• LogD (pH = 7.4): -0.81056774
• Log P: -0.6112161
• 摩尔折射率: 93.6004 cm^3
• 极化性: 36.275414 Å^3
• 极化表面积: 82.89 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: 2
• Log P: 0.14
• LOG S: -3.89
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5