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

• ChemBase编号: 703624
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: Clc1ccccc1C1CCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H18ClN3O3/c1-19-14(9-15(22)20(2)17(19)24)16(23)21-8-7-11(10-21)12-5-3-4-6-13(12)18/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: JFEFNXKZKWSBFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3687159
• LogD (pH = 7.4): 1.3687161
• Log P: 1.3687161
• 摩尔折射率: 91.596 cm^3
• 极化性: 34.443256 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.56
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 2