5-cyclopropanecarbonyl-1'-{[2-(methylsulfanyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 518751
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(SC)cccc1)CC2
• Canonical SMILES: CSc1ccccc1CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H28N4OS/c1-28-19-5-3-2-4-17(19)14-25-12-9-22(10-13-25)20-18(23-15-24-20)8-11-26(22)21(27)16-6-7-16/h2-5,15-16H,6-14H2,1H3,(H,23,24)
• InChIKey: SXCHCMHIRIJLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{[2-(methylsulfanyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-{[2-(methylsulfanyl)phenyl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[2-(methylthio)benzyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78403854
• LogD (pH = 7.4): 1.2004662
• Log P: 2.2231667
• 摩尔折射率: 114.8636 cm^3
• 极化性: 44.261707 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4