6-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 440810
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1)OC
• InChI: InChI=1S/C17H19N3O5/c1-24-11-3-4-14(25-2)12(7-11)10-5-6-20(9-10)16(22)13-8-15(21)19-17(23)18-13/h3-4,7-8,10H,5-6,9H2,1-2H3,(H2,18,19,21,23)
• InChIKey: CPTMSFZSSMVSEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.81384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0017679828
• LogD (pH = 7.4): -0.014265115
• Log P: 0.001976751
• 摩尔折射率: 89.9242 cm^3
• 极化性: 33.953827 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.29
• 极化表面积: 104.49 Å^2
• 可自由旋转的化学键: 4