2-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(2-phenylethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 702729
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1([nH]c(=O)cc(n1)CCc1ccccc1)c1cc(CN2C[C@@H](CC2)O)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1cccc(c1)c1nc(CCc2ccccc2)cc(=O)[nH]1
• InChI: InChI=1S/C23H25N3O2/c27-21-11-12-26(16-21)15-18-7-4-8-19(13-18)23-24-20(14-22(28)25-23)10-9-17-5-2-1-3-6-17/h1-8,13-14,21,27H,9-12,15-16H2,(H,24,25,28)/t21-/m1/s1
• InChIKey: JRRYDVLDISBLEV-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(2-phenylethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(2-phenylethyl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[(3R)-3-hydroxy-1-pyrrolidinyl]methyl}phenyl)-6-(2-phenylethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.155275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.045323096
• LogD (pH = 7.4): 1.8013343
• Log P: 2.5264876
• 摩尔折射率: 112.4609 cm^3
• 极化性: 42.474842 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 2.47
• LOG S: -4.05
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6