(3S,4R)-4-(3-methoxyphenyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 748857
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1nc(ccc1)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccc(n1)C
• InChI: InChI=1S/C19H22N2O3/c1-13-5-3-7-15(20-13)10-21-11-17(18(12-21)19(22)23)14-6-4-8-16(9-14)24-2/h3-9,17-18H,10-12H2,1-2H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: YFRKEBMBLJOHCQ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3451385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69297355
• LogD (pH = 7.4): -0.71753407
• Log P: -0.69196737
• 摩尔折射率: 91.1698 cm^3
• 极化性: 35.658764 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.01
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5