1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethan-1-one

• ChemBase编号: 865388
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)C)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1CC[C@@]2([C@H](C1)CNCC2)O)C
• InChI: InChI=1S/C17H23FN2O2/c1-12-2-3-15(18)8-13(12)9-16(21)20-7-5-17(22)4-6-19-10-14(17)11-20/h2-3,8,14,19,22H,4-7,9-11H2,1H3/t14-,17-/m0/s1
• InChIKey: STZICSAEZRKUAJ-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone
• 别名: (4aS*,8aS*)-2-[(5-fluoro-2-methylphenyl)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.520533
• LogD (pH = 7.4): -1.5136881
• Log P: 0.6672127
• 摩尔折射率: 83.1655 cm^3
• 极化性: 32.075897 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.64
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2