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

• ChemBase编号: 756183
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(c1cc(ncn1)C)C2)O
• Canonical SMILES: Cc1ncnc(c1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C19H28N4O2/c1-14-10-17(21-13-20-14)22-8-6-19(25)7-9-23(12-16(19)11-22)18(24)15-4-2-3-5-15/h10,13,15-16,25H,2-9,11-12H2,1H3/t16-,19-/m1/s1
• InChIKey: FCPKKEVEBHLNAZ-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3432882
• LogD (pH = 7.4): 0.9066821
• Log P: 0.9221686
• 摩尔折射率: 97.1497 cm^3
• 极化性: 36.876408 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: 1.25
• LOG S: -2.78
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2