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

• ChemBase编号: 605638
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)OC
• InChI: InChI=1S/C19H23N3O5/c1-20-15(10-17(23)21(2)19(20)25)18(24)22-8-7-12(11-22)14-9-13(26-3)5-6-16(14)27-4/h5-6,9-10,12H,7-8,11H2,1-4H3
• InChIKey: WKOIBWYKPKGJJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44932863
• LogD (pH = 7.4): 0.44932887
• Log P: 0.44932887
• 摩尔折射率: 99.7176 cm^3
• 极化性: 37.61321 Å^3
• 极化表面积: 79.39 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: 0
• Log P: 1.42
• LOG S: -3.13
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4