1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2,3-difluorophenyl)ethan-1-one

• ChemBase编号: 687681
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-13(27)26-8-5-16-19(24-12-23-16)20(26)6-9-25(10-7-20)17(28)11-14-3-2-4-15(21)18(14)22/h2-4,12H,5-11H2,1H3,(H,23,24)
• InChIKey: XDLXUQNZCPRNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2,3-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2,3-difluorophenyl)ethanone
• 别名: 5-acetyl-1'-[(2,3-difluorophenyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.017238414
• LogD (pH = 7.4): 0.42522383
• Log P: 0.43731827
• 摩尔折射率: 99.5188 cm^3
• 极化性: 37.38463 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.17
• LOG S: -3.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2