1,3-dimethyl-6-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 445134
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1C1CCCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H21N3O3/c1-12-7-4-5-8-13(12)14-9-6-10-21(14)17(23)15-11-16(22)20(3)18(24)19(15)2/h4-5,7-8,11,14H,6,9-10H2,1-3H3
• InChIKey: FXCAJHKSTOSFJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 极化性: 34.292015 Å^3
• 极化表面积: 60.93 Å^2
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.563556
• LogD (pH = 7.4): 1.5635562
• Log P: 1.5635562
• 摩尔折射率: 91.5486 cm^3
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.31
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 2