(4aR,8aR)-2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-7-cyclopentanecarbonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 772710
• 分子式: C19H27ClN4O3
• 平均质量: 394.89568
• 单一同位素质量: 394.17716842
• SMILES: c1(c(c(nc(n1)C)O)Cl)N1C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCCC1)C2)O
• Canonical SMILES: Cc1nc(O)c(c(n1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O)Cl
• InChI: InChI=1S/C19H27ClN4O3/c1-12-21-16(15(20)17(25)22-12)23-8-6-19(27)7-9-24(11-14(19)10-23)18(26)13-4-2-3-5-13/h13-14,27H,2-11H2,1H3,(H,21,22,25)/t14-,19-/m1/s1
• InChIKey: PPNZZWYZCKPKBX-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-7-cyclopentanecarbonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-7-cyclopentanecarbonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-7-(cyclopentylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 11.038346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1554427
• LogD (pH = 7.4): 2.1554184
• Log P: 2.1555164
• 摩尔折射率: 104.2818 cm^3
• 极化性: 39.47774 Å^3
• 极化表面积: 89.79 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.27
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 2