(4aS,8aR)-1-butyl-6-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 559076
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCC)CC2)c(=O)[nH]c(nc1)C
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-3-4-8-22-15-7-9-21(11-13(15)5-6-16(22)23)18(25)14-10-19-12(2)20-17(14)24/h10,13,15H,3-9,11H2,1-2H3,(H,19,20,24)/t13-,15+/m0/s1
• InChIKey: ZCVUCEIVAOEUGT-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.010823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43238857
• LogD (pH = 7.4): -0.44156754
• Log P: -0.43226704
• 摩尔折射率: 93.2756 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.05
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4