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

• ChemBase编号: 688914
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3nnccc3)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C(c1cccnn1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-20-9-8-17-15-24(21(27)18-7-4-12-22-23-18)13-11-19(17)25(20)14-10-16-5-2-1-3-6-16/h1-7,12,17,19H,8-11,13-15H2/t17-,19+/m0/s1
• InChIKey: OTKOORKUFAPEGJ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-phenylethyl)-6-(pyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-phenylethyl)-6-(pyridazine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-phenylethyl)-6-(pyridazin-3-ylcarbonyl)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): 0.99804395
• LogD (pH = 7.4): 0.9980458
• Log P: 0.9980458
• 摩尔折射率: 103.9942 cm^3
• 极化性: 39.149567 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 0.68
• LOG S: -2.44
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4