1-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 457884
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)CN2CCOCC2)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)CN1CCOCC1
• InChI: InChI=1S/C20H27FN2O2/c1-14-10-15(2-5-19(14)21)16-11-17-3-4-18(12-16)23(17)20(24)13-22-6-8-25-9-7-22/h2,5,10,16-18H,3-4,6-9,11-13H2,1H3/t16-,17+,18-
• InChIKey: QFRZENAJIUBPGB-BCDXTJNWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(morpholin-4-yl)ethanone
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-(4-morpholinylacetyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0847244
• LogD (pH = 7.4): 2.532591
• Log P: 2.542706
• 摩尔折射率: 95.6874 cm^3
• 极化性: 36.937355 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.13
• LOG S: -4.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3