1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethan-1-one

• ChemBase编号: 617001
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)Cc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c28-20(15-17-5-2-1-3-6-17)26-13-10-23(11-14-26)21-19(24-16-25-21)9-12-27(23)22(29)18-7-4-8-18/h1-3,5-6,16,18H,4,7-15H2,(H,24,25)
• InChIKey: POPIDSBONOEYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethanone
• 别名: 5-(cyclobutylcarbonyl)-1'-(phenylacetyl)-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): 0.92172515
• LogD (pH = 7.4): 1.364185
• Log P: 1.3762792
• 摩尔折射率: 111.0862 cm^3
• 极化性: 42.744686 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: 2.09
• LOG S: -3.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3