(4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 573031
• 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(c3nnc(cc3)C)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)c1ccc(nn1)C
• InChI: InChI=1S/C21H26N4O/c1-16-7-9-20(23-22-16)24-13-12-19-18(15-24)8-10-21(26)25(19)14-11-17-5-3-2-4-6-17/h2-7,9,18-19H,8,10-15H2,1H3/t18-,19+/m0/s1
• InChIKey: JQZNLDKHOGMEOE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(6-methylpyridazin-3-yl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(6-methylpyridazin-3-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): 2.1144915
• LogD (pH = 7.4): 2.1476352
• Log P: 2.1480746
• 摩尔折射率: 104.828 cm^3
• 极化性: 39.207756 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: 2.41
• LOG S: -3.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4