[(4aS,8aR)-1-(furan-3-ylmethyl)-6-(6-methylpyridazin-3-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 431236
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [C@@]12([C@H](N(Cc3cocc3)CCC2)CCN(C1)c1nnc(cc1)C)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)c1ccc(nn1)C)Cc1cocc1
• InChI: InChI=1S/C19H26N4O2/c1-15-3-4-18(21-20-15)23-9-5-17-19(13-23,14-24)7-2-8-22(17)11-16-6-10-25-12-16/h3-4,6,10,12,17,24H,2,5,7-9,11,13-14H2,1H3/t17-,19-/m1/s1
• InChIKey: SMXBVUIUTVMZBZ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-1-(furan-3-ylmethyl)-6-(6-methylpyridazin-3-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-1-(furan-3-ylmethyl)-6-(6-methylpyridazin-3-yl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-1-(3-furylmethyl)-6-(6-methyl-3-pyridazinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.022838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4989314
• LogD (pH = 7.4): 0.29757008
• Log P: 1.1631396
• 摩尔折射率: 99.0785 cm^3
• 极化性: 37.012417 Å^3
• 极化表面积: 65.63 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.39
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4