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

• ChemBase编号: 719959
• 分子式: C21H22F2N4O2
• 平均质量: 400.4217864
• 单一同位素质量: 400.1710824
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(F)cccc1F)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1c(F)cccc1F)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H22F2N4O2/c22-14-2-1-3-15(23)17(14)20(29)26-10-7-21(8-11-26)18-16(24-12-25-18)6-9-27(21)19(28)13-4-5-13/h1-3,12-13H,4-11H2,(H,24,25)
• InChIKey: SMCQPMZLSTYGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(2,6-difluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(2,6-difluorobenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(2,6-difluorobenzoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7823956
• LogD (pH = 7.4): 1.2248548
• Log P: 1.2369491
• 摩尔折射率: 102.8666 cm^3
• 极化性: 38.30271 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.27
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2