(4aR,8aR)-2-cyclobutanecarbonyl-7-{[2-(difluoromethoxy)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 499704
• 分子式: C21H28F2N2O3
• 平均质量: 394.4554264
• 单一同位素质量: 394.20679921
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(OC(F)F)cccc1)O
• Canonical SMILES: FC(Oc1ccccc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O)F
• InChI: InChI=1S/C21H28F2N2O3/c22-20(23)28-18-7-2-1-4-16(18)12-24-10-8-21(27)9-11-25(14-17(21)13-24)19(26)15-5-3-6-15/h1-2,4,7,15,17,20,27H,3,5-6,8-14H2/t17-,21-/m1/s1
• InChIKey: MBTLHHIXQATWOR-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[2-(difluoromethoxy)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[2-(difluoromethoxy)phenyl]methyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[2-(difluoromethoxy)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2382245
• LogD (pH = 7.4): 1.8949901
• Log P: 2.2777226
• 摩尔折射率: 101.5656 cm^3
• 极化性: 39.262115 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5