1-[1'-(oxolan-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 675383
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)CC1COCC1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)CC1COCC1)nc[nH]2
• InChI: InChI=1S/C17H26N4O2/c1-13(22)21-6-2-15-16(19-12-18-15)17(21)4-7-20(8-5-17)10-14-3-9-23-11-14/h12,14H,2-11H2,1H3,(H,18,19)
• InChIKey: WAOXDXRVIZTQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(oxolan-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(oxolan-3-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-(tetrahydrofuran-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3380194
• LogD (pH = 7.4): -2.5412261
• Log P: -0.8905449
• 摩尔折射率: 88.6866 cm^3
• 极化性: 34.172714 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.47
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2