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

• ChemBase编号: 380032
• 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)CCCc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)CCCc1cccnc1
• InChI: InChI=1S/C20H24N2O2/c1-15-6-2-3-9-17(15)18-13-22(14-19(18)20(23)24)11-5-8-16-7-4-10-21-12-16/h2-4,6-7,9-10,12,18-19H,5,8,11,13-14H2,1H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: NPAIZVSSZVDUBB-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5325737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3306978
• LogD (pH = 7.4): 0.4932851
• Log P: 0.49333516
• 摩尔折射率: 95.0345 cm^3
• 极化性: 36.753914 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.92
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6