(4aR,8aR)-2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-cyclopentanecarbonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 536002
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(N2C[C@H]3[C@](CCN(C(=O)C4CCCC4)C3)(CC2)O)nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C23H34N4O2/c1-16-13-20(17-7-4-8-17)25-22(24-16)27-12-10-23(29)9-11-26(14-19(23)15-27)21(28)18-5-2-3-6-18/h13,17-19,29H,2-12,14-15H2,1H3/t19-,23-/m0/s1
• InChIKey: PIRZHULXQWFDKI-CVDCTZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-cyclopentanecarbonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-cyclopentanecarbonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-(cyclopentylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3040192
• LogD (pH = 7.4): 2.3614473
• Log P: 2.3622322
• 摩尔折射率: 113.3739 cm^3
• 极化性: 43.43162 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.24
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3