1-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-2-(2-fluorophenyl)ethan-1-one

• ChemBase编号: 409401
• 分子式: C17H23FN2O4S
• 平均质量: 370.4389232
• 单一同位素质量: 370.13625645
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(C(=O)Cc3c(F)cccc3)C2)(CC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2O4S/c1-25(23,24)20-9-7-17(22)6-8-19(11-14(17)12-20)16(21)10-13-4-2-3-5-15(13)18/h2-5,14,22H,6-12H2,1H3/t14-,17-/m1/s1
• InChIKey: IWZHYUGBMRCOLK-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-2-(2-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(2-fluorophenyl)ethanone
• 别名: (4aR*,8aR*)-2-[(2-fluorophenyl)acetyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7412276
• LogD (pH = 7.4): -0.7412276
• Log P: -0.74122757
• 摩尔折射率: 91.2912 cm^3
• 极化性: 36.04099 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.63
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2