(4aR,8aR)-2-cyclobutanecarbonyl-7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 630547
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(c1nnc(c3n(ccn3)C)cc1)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1ccc(nn1)c1nccn1C)O)C1CCC1
• InChI: InChI=1S/C21H28N6O2/c1-25-12-9-22-19(25)17-5-6-18(24-23-17)26-10-7-21(29)8-11-27(14-16(21)13-26)20(28)15-3-2-4-15/h5-6,9,12,15-16,29H,2-4,7-8,10-11,13-14H2,1H3/t16-,21-/m1/s1
• InChIKey: JQQYYCZTKFCNKW-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.387049
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5861594
• LogD (pH = 7.4): 0.58809954
• Log P: 0.5881244
• 摩尔折射率: 121.5804 cm^3
• 极化性: 42.131504 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.48
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3