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

• ChemBase编号: 828311
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cc1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C23H28N4O2/c1-16-3-2-4-17(13-16)14-20(28)26-11-8-23(9-12-26)21-19(24-15-25-21)7-10-27(23)22(29)18-5-6-18/h2-4,13,15,18H,5-12,14H2,1H3,(H,24,25)
• InChIKey: YNGPWBGUOQSQAD-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-methylphenyl)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-methylphenyl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3-methylphenyl)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): 0.9905784
• LogD (pH = 7.4): 1.4330378
• Log P: 1.445132
• 摩尔折射率: 111.5264 cm^3
• 极化性: 42.667904 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: 1.98
• LOG S: -3.75
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3