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

• ChemBase编号: 604095
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(N2C[C@H]3[C@](CCN(C(=O)C4CCCC4)C3)(CC2)O)nnc(c2c1cccc2)C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1nnc(c2c1cccc2)C)O)C1CCCC1
• InChI: InChI=1S/C23H30N4O2/c1-16-19-8-4-5-9-20(19)21(25-24-16)26-12-10-23(29)11-13-27(15-18(23)14-26)22(28)17-6-2-3-7-17/h4-5,8-9,17-18,29H,2-3,6-7,10-15H2,1H3/t18-,23-/m1/s1
• InChIKey: YARVUHRAHIYTNH-WZONZLPQSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-(4-methylphthalazin-1-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-(4-methylphthalazin-1-yl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-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): 1.5638179
• LogD (pH = 7.4): 1.6367003
• Log P: 1.6377133
• 摩尔折射率: 114.642 cm^3
• 极化性: 44.376 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: 2.19
• LOG S: -3.95
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2