5-cyclopropanecarbonyl-1'-[(2,2-dimethyloxan-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 727556
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)CC1CC(OCC1)(C)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CC1CCOC(C1)(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H34N4O2/c1-21(2)13-16(6-12-28-21)14-25-10-7-22(8-11-25)19-18(23-15-24-19)5-9-26(22)20(27)17-3-4-17/h15-17H,3-14H2,1-2H3,(H,23,24)
• InChIKey: FSEFPTDMSFVOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(2,2-dimethyloxan-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(2,2-dimethyloxan-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.625717
• LogD (pH = 7.4): -1.0498793
• Log P: 0.989415
• 摩尔折射率: 109.8426 cm^3
• 极化性: 42.642265 Å^3
• 极化表面积: 61.46 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: 1.41
• LOG S: -3.22
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3