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

• ChemBase编号: 663506
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)CC1C=CCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)CC1CCC=C1
• InChI: InChI=1S/C22H30N4O2/c27-19(14-16-4-1-2-5-16)25-12-9-22(10-13-25)20-18(23-15-24-20)8-11-26(22)21(28)17-6-3-7-17/h1,4,15-17H,2-3,5-14H2,(H,23,24)
• InChIKey: MGTKMXPREZPSNZ-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-(cyclopent-2-en-1-yl)ethan-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-(cyclopent-2-en-1-yl)ethanone
• 别名: 5-(cyclobutylcarbonyl)-1'-(cyclopent-2-en-1-ylacetyl)-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): 0.58299804
• LogD (pH = 7.4): 1.0254586
• Log P: 1.0375528
• 摩尔折射率: 108.6572 cm^3
• 极化性: 41.3954 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: 2.02
• LOG S: -3.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3