1'-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 785252
• 分子式: C19H27ClN4S
• 平均质量: 378.96248
• 单一同位素质量: 378.16449556
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1ccc(s1)Cl)nc[nH]2)C
• InChI: InChI=1S/C19H27ClN4S/c1-14(2)11-24-8-5-16-18(22-13-21-16)19(24)6-9-23(10-7-19)12-15-3-4-17(20)25-15/h3-4,13-14H,5-12H2,1-2H3,(H,21,22)
• InChIKey: GNIYCXJBKMOWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-chloro-2-thienyl)methyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3382913
• LogD (pH = 7.4): 2.6327398
• Log P: 3.515484
• 摩尔折射率: 105.0331 cm^3
• 极化性: 40.92152 Å^3
• 极化表面积: 35.16 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: 3.2
• LOG S: -3.69
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4