2-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl}acetic acid

• ChemBase编号: 689339
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(c2c(CC(=O)O)cncn2)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: OC(=O)Cc1cncnc1N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C17H19N3O3/c1-12-4-2-3-5-14(12)17(23)6-7-20(10-17)16-13(8-15(21)22)9-18-11-19-16/h2-5,9,11,23H,6-8,10H2,1H3,(H,21,22)
• InChIKey: PHWOZKREFBSDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl}acetic acid
• IUPAC传统名: {4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl}acetic acid
• 别名: {4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.529932
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.009166859
• LogD (pH = 7.4): -1.4446892
• Log P: 0.45688784
• 摩尔折射率: 87.1743 cm^3
• 极化性: 32.497574 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.03
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4