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

• ChemBase编号: 824351
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H25FN4O2/c23-17-4-2-1-3-16(17)13-19(28)26-11-8-22(9-12-26)20-18(24-14-25-20)7-10-27(22)21(29)15-5-6-15/h1-4,14-15H,5-13H2,(H,24,25)
• InChIKey: WYTYNNMIOUHOQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.619859
• LogD (pH = 7.4): 1.0623183
• Log P: 1.0744126
• 摩尔折射率: 106.7016 cm^3
• 极化性: 40.59619 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.57
• LOG S: -3.43
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3