5-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 582824
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-12-6-4-5-7-16(12)19(25)8-9-22(11-19)17(23)10-15-13(2)20-14(3)21-18(15)24/h4-7,25H,8-11H2,1-3H3,(H,20,21,24)
• InChIKey: AWGJHEWKROFXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27295217
• LogD (pH = 7.4): 0.26722592
• Log P: 0.27303874
• 摩尔折射率: 95.8102 cm^3
• 极化性: 36.262238 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.6
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3