5-ethyl-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]

• ChemBase编号: 629993
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c12n(c(c(n1)C)CN1CCC3(c4c([nH]cn4)CCN3CC)CC1)ccs2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1c(C)nc3n1ccs3)nc[nH]2
• InChI: InChI=1S/C19H26N6S/c1-3-24-7-4-15-17(21-13-20-15)19(24)5-8-23(9-6-19)12-16-14(2)22-18-25(16)10-11-26-18/h10-11,13H,3-9,12H2,1-2H3,(H,20,21)
• InChIKey: SLEVZIKEDPIRSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-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]
• IUPAC传统名: 5-ethyl-1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-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: 12.955425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.675441
• LogD (pH = 7.4): -0.0011946048
• Log P: 0.8164432
• 摩尔折射率: 117.1063 cm^3
• 极化性: 40.072964 Å^3
• 极化表面积: 52.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.04
• 极化表面积: 52.46 Å^2
• 可自由旋转的化学键: 3