N-{4-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl}acetamide

• ChemBase编号: 462340
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)C(=O)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H27FN2O2/c1-13-10-15(5-8-19(13)21)16-11-17-6-7-18(12-16)23(17)20(25)4-3-9-22-14(2)24/h5,8,10,16-18H,3-4,6-7,9,11-12H2,1-2H3,(H,22,24)/t16-,17+,18-
• InChIKey: JEEZSTJMNCBABL-BCDXTJNWSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl}acetamide
• IUPAC传统名: N-{4-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl}acetamide
• 别名: N-{4-[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-4-oxobutyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.850468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2900982
• LogD (pH = 7.4): 2.2900987
• Log P: 2.2900987
• 摩尔折射率: 95.4418 cm^3
• 极化性: 36.66158 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.83
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5