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

• ChemBase编号: 759130
• 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)Cc1cc(F)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H25FN4O2/c23-17-3-1-2-15(12-17)13-19(28)26-10-7-22(8-11-26)20-18(24-14-25-20)6-9-27(22)21(29)16-4-5-16/h1-3,12,14,16H,4-11,13H2,(H,24,25)
• InChIKey: RWSWFYBVAXXZDZ-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-(3-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-(3-fluorophenyl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3-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: 40.5963 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