(4aR,8aR)-2-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-7-cyclobutanecarbonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 451434
• 分子式: C21H28ClFN2O2
• 平均质量: 394.9106232
• 单一同位素质量: 394.18233405
• SMILES: c1(c(c(ccc1Cl)C)F)CN1C[C@H]2[C@](CCN(C(=O)C3CCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1c(Cl)ccc(c1F)C)O)C1CCC1
• InChI: InChI=1S/C21H28ClFN2O2/c1-14-5-6-18(22)17(19(14)23)13-24-9-7-21(27)8-10-25(12-16(21)11-24)20(26)15-3-2-4-15/h5-6,15-16,27H,2-4,7-13H2,1H3/t16-,21-/m1/s1
• InChIKey: AZPKKNAWCGPNBV-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-7-cyclobutanecarbonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-7-cyclobutanecarbonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(6-chloro-2-fluoro-3-methylbenzyl)-7-(cyclobutylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.3885765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0577729
• LogD (pH = 7.4): 2.5527124
• Log P: 2.7688036
• 摩尔折射率: 105.1559 cm^3
• 极化性: 40.602764 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.97
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3