5-cyclopropanecarbonyl-1'-(3,5-difluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 546040
• 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)c1cc(cc(c1)F)F)CC2
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H22F2N4O2/c22-15-9-14(10-16(23)11-15)19(28)26-7-4-21(5-8-26)18-17(24-12-25-18)3-6-27(21)20(29)13-1-2-13/h9-13H,1-8H2,(H,24,25)
• InChIKey: NWHJMGZCGGAQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3,5-difluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(3,5-difluorobenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(3,5-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): 0.78239554
• LogD (pH = 7.4): 1.2248548
• Log P: 1.2369491
• 摩尔折射率: 102.8666 cm^3
• 极化性: 38.299873 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: 1.06
• LOG S: -3.02
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2