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

• ChemBase编号: 718616
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C25H25N3O4/c1-26-20(13-21(29)27(2)25(26)32)24(31)28-12-4-6-17(14-28)23(30)19-11-10-16-9-8-15-5-3-7-18(19)22(15)16/h3,5,7,10-11,13,17H,4,6,8-9,12,14H2,1-2H3
• InChIKey: BVUSFFZSCLPARA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.305803
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3959475
• LogD (pH = 7.4): 2.395948
• Log P: 2.395948
• 摩尔折射率: 121.459 cm^3
• 极化性: 46.54941 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.68
• 极化表面积: 81.38 Å^2
• 可自由旋转的化学键: 3