(4aS,8aR)-6-(4-methylpyrimidin-2-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 394121
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1([C@H]2[C@H](CN(c3nc(ccn3)C)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)c1nccc(n1)C
• InChI: InChI=1S/C21H26N4O/c1-16-9-12-22-21(23-16)24-13-11-19-18(15-24)7-8-20(26)25(19)14-10-17-5-3-2-4-6-17/h2-6,9,12,18-19H,7-8,10-11,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: TXUYPLSRDNEYNB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-methylpyrimidin-2-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-methylpyrimidin-2-yl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-methylpyrimidin-2-yl)-1-(2-phenylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4883168
• LogD (pH = 7.4): 2.5061033
• Log P: 2.506335
• 摩尔折射率: 103.4184 cm^3
• 极化性: 39.202168 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.02
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4