(4aR,8aR)-2-cyclopentanecarbonyl-7-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 642554
• 分子式: C18H25F3N4O3
• 平均质量: 402.4113096
• 单一同位素质量: 402.18787534
• SMILES: c1(nc(on1)CN1C[C@H]2[C@](CCN(C(=O)C3CCCC3)C2)(CC1)O)C(F)(F)F
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1onc(n1)C(F)(F)F)O)C1CCCC1
• InChI: InChI=1S/C18H25F3N4O3/c19-18(20,21)16-22-14(28-23-16)11-24-7-5-17(27)6-8-25(10-13(17)9-24)15(26)12-3-1-2-4-12/h12-13,27H,1-11H2/t13-,17-/m1/s1
• InChIKey: LDBKNVQTELCGQH-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80952376
• LogD (pH = 7.4): 1.3171474
• Log P: 1.329614
• 摩尔折射率: 95.2722 cm^3
• 极化性: 35.549377 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.31
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4