5-cyclopropanecarbonyl-1'-[(2,3-difluoro-4-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 556425
• 分子式: C22H26F2N4O
• 平均质量: 400.4648464
• 单一同位素质量: 400.20746791
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(c(c(cc1)C)F)F)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccc(c(c1F)F)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H26F2N4O/c1-14-2-3-16(19(24)18(14)23)12-27-10-7-22(8-11-27)20-17(25-13-26-20)6-9-28(22)21(29)15-4-5-15/h2-3,13,15H,4-12H2,1H3,(H,25,26)
• InChIKey: GRBMQIQIHLBPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(2,3-difluoro-4-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(2,3-difluoro-4-methylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(2,3-difluoro-4-methylbenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.34998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44324332
• LogD (pH = 7.4): 2.1665628
• Log P: 2.3937747
• 摩尔折射率: 107.5787 cm^3
• 极化性: 40.50265 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.7
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3