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

• ChemBase编号: 828249
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1ncc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H24N2O2/c1-3-15-8-9-16(21-10-15)11-22-12-18(19(13-22)20(23)24)17-7-5-4-6-14(17)2/h4-10,18-19H,3,11-13H2,1-2H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: ISZLMWLHBLWHTP-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3827322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80287355
• LogD (pH = 7.4): 0.79162276
• Log P: 0.8043788
• 摩尔折射率: 94.7985 cm^3
• 极化性: 36.75039 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.92
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5