5-cyclobutanecarbonyl-1'-(oxane-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 487100
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)C1CCOCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)C1CCOCC1
• InChI: InChI=1S/C21H30N4O3/c26-19(16-5-12-28-13-6-16)24-10-7-21(8-11-24)18-17(22-14-23-18)4-9-25(21)20(27)15-2-1-3-15/h14-16H,1-13H2,(H,22,23)
• InChIKey: VLMUQTNQVJTRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(oxane-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(oxane-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(tetrahydro-2H-pyran-4-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49160957
• LogD (pH = 7.4): -0.049149036
• Log P: -0.03705475
• 摩尔折射率: 105.115 cm^3
• 极化性: 40.51576 Å^3

Provided by Chembridge

• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.48