1-[(4aR,8aR)-7-{[4-(difluoromethoxy)phenyl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 531134
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1ccc(OC(F)F)cc1)O
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O)F
• InChI: InChI=1S/C18H24F2N2O3/c1-13(23)22-9-7-18(24)6-8-21(11-15(18)12-22)10-14-2-4-16(5-3-14)25-17(19)20/h2-5,15,17,24H,6-12H2,1H3/t15-,18-/m1/s1
• InChIKey: QZBKFPAVDBHCDM-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.620952
• LogD (pH = 7.4): 0.15269564
• Log P: 1.0533576
• 摩尔折射率: 89.5654 cm^3
• 极化性: 34.49165 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4