5-cyclobutanecarbonyl-1'-[3-(methylsulfanyl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 316970
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)CCC(SC)C
• Canonical SMILES: CSC(CCN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)C
• InChI: InChI=1S/C20H32N4OS/c1-15(26-2)6-10-23-12-8-20(9-13-23)18-17(21-14-22-18)7-11-24(20)19(25)16-4-3-5-16/h14-16H,3-13H2,1-2H3,(H,21,22)
• InChIKey: HDSSEACTICIWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-[3-(methylsulfanyl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-[3-(methylsulfanyl)butyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-[3-(methylthio)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7907765
• LogD (pH = 7.4): 0.040400617
• Log P: 1.6360785
• 摩尔折射率: 108.3984 cm^3
• 极化性: 42.053413 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.64
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5