5-cyclopropanecarbonyl-1'-(2,2-dimethyloxane-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 839934
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C1CC(OCC1)(C)C)CC2
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H32N4O3/c1-21(2)13-16(6-12-29-21)19(27)25-10-7-22(8-11-25)18-17(23-14-24-18)5-9-26(22)20(28)15-3-4-15/h14-16H,3-13H2,1-2H3,(H,23,24)
• InChIKey: MQTIQQKGDUHHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(2,2-dimethyloxane-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(2,2-dimethyloxane-4-carbonyl)-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)carbonyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23902754
• LogD (pH = 7.4): 0.20343398
• Log P: 0.21552828
• 摩尔折射率: 109.571 cm^3
• 极化性: 42.35099 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.98
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2