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

• ChemBase编号: 677206
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(c2occc2)CCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCCC2c2ccco2)n(c(=O)n1C)C
• InChI: InChI=1S/C15H17N3O4/c1-16-11(9-13(19)17(2)15(16)21)14(20)18-7-3-5-10(18)12-6-4-8-22-12/h4,6,8-10H,3,5,7H2,1-2H3
• InChIKey: UBTYRRNWMLXZKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1103812
• LogD (pH = 7.4): 0.11038144
• Log P: 0.11038145
• 摩尔折射率: 78.8983 cm^3
• 极化性: 29.47467 Å^3
• 极化表面积: 74.07 Å^2
• 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.03
• 极化表面积: 77.45 Å^2
• 可自由旋转的化学键: 2