(4aR,8aR)-2-cyclobutanecarbonyl-7-(4-methylphthalazin-1-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 593586
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(N2C[C@H]3[C@](CCN(C(=O)C4CCC4)C3)(CC2)O)nnc(c2c1cccc2)C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1nnc(c2c1cccc2)C)O)C1CCC1
• InChI: InChI=1S/C22H28N4O2/c1-15-18-7-2-3-8-19(18)20(24-23-15)25-11-9-22(28)10-12-26(14-17(22)13-25)21(27)16-5-4-6-16/h2-3,7-8,16-17,28H,4-6,9-14H2,1H3/t17-,22-/m1/s1
• InChIKey: LHWDOSMAIBNBNL-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-(4-methylphthalazin-1-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-(4-methylphthalazin-1-yl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(4-methylphthalazin-1-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.387048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1192497
• LogD (pH = 7.4): 1.1921315
• Log P: 1.1931447
• 摩尔折射率: 110.041 cm^3
• 极化性: 42.53335 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.36
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2