2-{2-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 595795
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1[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)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C22H26FN3O2/c1-13-9-21(27)25(24-15(13)3)12-22(28)26-18-5-6-19(26)11-17(10-18)16-4-7-20(23)14(2)8-16/h4,7-9,17-19H,5-6,10-12H2,1-3H3/t17-,18+,19-
• InChIKey: HLBALLZINFQEMG-REPLKXPHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.54986
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8933659
• LogD (pH = 7.4): 2.8933659
• Log P: 2.8933659
• 摩尔折射率: 106.316 cm^3
• 极化性: 40.107094 Å^3
• 极化表面积: 52.98 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: 2.71
• LOG S: -4.31
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3