1-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 687646
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H25N3O3/c1-14-9-15(2)23(20(26)21-14)12-19(25)22-8-7-18(11-22)10-16-3-5-17(13-24)6-4-16/h3-6,9,18,24H,7-8,10-13H2,1-2H3
• InChIKey: IUUKGDNYRBHCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.984553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7356033
• LogD (pH = 7.4): 0.7356034
• Log P: 0.73560345
• 摩尔折射率: 101.4958 cm^3
• 极化性: 38.174618 Å^3
• 极化表面积: 73.21 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: 0.69
• LOG S: -2.38
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5