(3S,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 667821
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cnc(N(C)C)cc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C20H25N3O2/c1-14-6-4-5-7-16(14)17-12-23(13-18(17)20(24)25)11-15-8-9-19(21-10-15)22(2)3/h4-10,17-18H,11-13H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: JPTQWWJUUBHSRD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3033886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4383922
• LogD (pH = 7.4): 0.46328902
• Log P: 0.46414357
• 摩尔折射率: 100.4206 cm^3
• 极化性: 37.963116 Å^3
• 极化表面积: 56.67 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: 2.71
• LOG S: -6.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5