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

• ChemBase编号: 346757
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3ccccc3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C21H24N4O3/c26-19-7-6-16-13-24(21(28)17-12-22-14-23-20(17)27)10-9-18(16)25(19)11-8-15-4-2-1-3-5-15/h1-5,12,14,16,18H,6-11,13H2,(H,22,23,27)/t16-,18+/m0/s1
• InChIKey: LGKBQCPIDWNUHR-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.153498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20817904
• LogD (pH = 7.4): 0.20154804
• Log P: 0.20826957
• 摩尔折射率: 104.2791 cm^3
• 极化性: 39.89679 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: 0.01
• LOG S: -3.29
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4