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

• ChemBase编号: 786121
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cn1c(c(nc1)C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cn1cnc(c1C)C
• InChI: InChI=1S/C21H28N6O2/c1-14-15(2)26(13-24-14)11-18(28)25-9-6-21(7-10-25)19-17(22-12-23-19)5-8-27(21)20(29)16-3-4-16/h12-13,16H,3-11H2,1-2H3,(H,22,23)
• InChIKey: FHOUYLFIEWLMGL-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-(4,5-dimethyl-1H-imidazol-1-yl)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-(4,5-dimethylimidazol-1-yl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.197419
• LogD (pH = 7.4): -0.9522783
• Log P: -0.79191685
• 摩尔折射率: 108.8549 cm^3
• 极化性: 41.282074 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.48
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3