2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 560928
• 分子式: C20H26N6OS
• 平均质量: 398.52504
• 单一同位素质量: 398.18888048
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cc1nc3n(c1)ccs3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cc1cn3c(n1)scc3)nc[nH]2
• InChI: InChI=1S/C20H26N6OS/c1-2-6-26-7-3-16-18(22-14-21-16)20(26)4-8-24(9-5-20)17(27)12-15-13-25-10-11-28-19(25)23-15/h10-11,13-14H,2-9,12H2,1H3,(H,21,22)
• InChIKey: XSVAGYVEAAPFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2774742
• LogD (pH = 7.4): 0.28587717
• Log P: 1.0102056
• 摩尔折射率: 121.1698 cm^3
• 极化性: 41.695206 Å^3
• 极化表面积: 69.53 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: 2.74
• LOG S: -4.44
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 4