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

• ChemBase编号: 854737
• 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)CC(C)C)CC2)c(=O)[nH]c(nc1)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C18H26N4O3/c1-11(2)9-22-15-6-7-21(10-13(15)4-5-16(22)23)18(25)14-8-19-12(3)20-17(14)24/h8,11,13,15H,4-7,9-10H2,1-3H3,(H,19,20,24)/t13-,15+/m0/s1
• InChIKey: VVQYDPKFUXDKCS-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)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): -0.5119847
• LogD (pH = 7.4): -0.5211634
• Log P: -0.5118629
• 摩尔折射率: 93.1462 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.9
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3