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

• ChemBase编号: 378843
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1c(nccc1)SC)CC2
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C18H23N5OS/c1-22-9-5-14-15(21-12-20-14)18(22)6-10-23(11-7-18)17(24)13-4-3-8-19-16(13)25-2/h3-4,8,12H,5-7,9-11H2,1-2H3,(H,20,21)
• InChIKey: MJHPWGHJXZBECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[2-(methylsulfanyl)pyridine-3-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-{[2-(methylthio)pyridin-3-yl]carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7470173
• LogD (pH = 7.4): 0.63224155
• Log P: 0.94985694
• 摩尔折射率: 101.6789 cm^3
• 极化性: 38.302357 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.34
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2