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

• ChemBase编号: 523525
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1c(SC)cccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccccc1SC)nc[nH]2
• InChI: InChI=1S/C21H28N4OS/c1-3-19(26)25-11-8-17-20(23-15-22-17)21(25)9-12-24(13-10-21)14-16-6-4-5-7-18(16)27-2/h4-7,15H,3,8-14H2,1-2H3,(H,22,23)
• InChIKey: CYTBUWGDZNQJQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8632999
• LogD (pH = 7.4): 1.1212054
• Log P: 2.1439064
• 摩尔折射率: 112.0913 cm^3
• 极化性: 43.149464 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: 2.03
• LOG S: -3.74
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4