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

• ChemBase编号: 491735
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: N1(C(=O)CN(C)C)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: CN(CC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C18H25FN2O/c1-12-8-13(4-7-17(12)19)14-9-15-5-6-16(10-14)21(15)18(22)11-20(2)3/h4,7-8,14-16H,5-6,9-11H2,1-3H3/t14-,15+,16-
• InChIKey: SIMDRUQIZZWJKS-MUJYYYPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7716635
• LogD (pH = 7.4): 2.408231
• Log P: 2.7612064
• 摩尔折射率: 86.6129 cm^3
• 极化性: 33.27804 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3