6-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 399325
• 分子式: C20H21N3O6
• 平均质量: 399.39724
• 单一同位素质量: 399.14303541
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C20H21N3O6/c1-21-14(9-17(24)22(2)20(21)27)19(26)23-7-3-4-13(10-23)18(25)12-5-6-15-16(8-12)29-11-28-15/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3
• InChIKey: PRBJPXCEOSLFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[3-(1,3-benzodioxol-5-ylcarbonyl)-1-piperidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.392189
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4665874
• LogD (pH = 7.4): 0.46658775
• Log P: 0.46658778
• 摩尔折射率: 102.4955 cm^3
• 极化性: 38.83608 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.35
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 3