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

• ChemBase编号: 823168
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(N2C[C@H]3[C@@](CC2)(CCNC3)O)nnc(c2c1cccc2)C
• Canonical SMILES: Cc1nnc(c2c1cccc2)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C17H22N4O/c1-12-14-4-2-3-5-15(14)16(20-19-12)21-9-7-17(22)6-8-18-10-13(17)11-21/h2-5,13,18,22H,6-11H2,1H3/t13-,17-/m0/s1
• InChIKey: FUBCLLSHIFPYCV-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.389668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.896614
• LogD (pH = 7.4): -1.7775214
• Log P: 0.35883754
• 摩尔折射率: 88.4749 cm^3
• 极化性: 34.383694 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.2
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 1