(3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 759144
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(c(c(cc1)OC)C)OC)c1cnccc1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1C)OC)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C20H24N2O4/c1-13-18(25-2)7-6-15(19(13)26-3)10-22-11-16(17(12-22)20(23)24)14-5-4-8-21-9-14/h4-9,16-17H,10-12H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: CVGZEGVWGSLBLD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,4-dimethoxy-3-methylbenzyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9029493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5578054
• LogD (pH = 7.4): -0.56041515
• Log P: -0.55380386
• 摩尔折射率: 98.6049 cm^3
• 极化性: 38.183716 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.05
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6