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

• ChemBase编号: 319616
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1ncsc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cscn1)nc[nH]2
• InChI: InChI=1S/C18H25N5OS/c1-2-3-7-23-8-4-14-16(20-12-19-14)18(23)5-9-22(10-6-18)17(24)15-11-25-13-21-15/h11-13H,2-10H2,1H3,(H,19,20)
• InChIKey: TVJGAWPYDLWUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(1,3-thiazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(1,3-thiazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-(1,3-thiazol-4-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 65.12 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0237502
• LogD (pH = 7.4): 0.5348311
• Log P: 1.3133968
• 摩尔折射率: 99.4734 cm^3
• 极化性: 37.62752 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4