1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 530494
• 分子式: C21H30N6S
• 平均质量: 398.5681
• 单一同位素质量: 398.22526599
• SMILES: c12n(c(c(n1)C)CN1CCC3(c4c([nH]cn4)CCN3CC(C)C)CC1)ccs2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1c(C)nc3n1ccs3)nc[nH]2)C
• InChI: InChI=1S/C21H30N6S/c1-15(2)12-26-7-4-17-19(23-14-22-17)21(26)5-8-25(9-6-21)13-18-16(3)24-20-27(18)10-11-28-20/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,22,23)
• InChIKey: ZPCWRLLMOXCSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6978062
• LogD (pH = 7.4): 0.9345099
• Log P: 1.7039384
• 摩尔折射率: 126.1019 cm^3
• 极化性: 43.753162 Å^3
• 极化表面积: 52.46 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.99
• 极化表面积: 52.46 Å^2
• 可自由旋转的化学键: 4