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

• ChemBase编号: 757196
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)CN1CCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)CN1CCCC1
• InChI: InChI=1S/C21H31N5O2/c27-18(14-24-9-1-2-10-24)25-12-7-21(8-13-25)19-17(22-15-23-19)6-11-26(21)20(28)16-4-3-5-16/h15-16H,1-14H2,(H,22,23)
• InChIKey: MZGACFTYQNYCDX-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-(pyrrolidin-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-(pyrrolidin-1-yl)ethanone
• 别名: 5-(cyclobutylcarbonyl)-1'-(pyrrolidin-1-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1379838
• LogD (pH = 7.4): -0.9259916
• Log P: -0.16076459
• 摩尔折射率: 107.3343 cm^3
• 极化性: 41.330124 Å^3
• 极化表面积: 72.54 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: 1.06
• LOG S: -2.92
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3