6-(2-methylphenyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}imidazo[2,1-b][1,3]thiazole

• ChemBase编号: 534405
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n12c(C(=O)N3CC4N(CC3)CCC4)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1C)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H22N4OS/c1-14-5-2-3-7-16(14)17-12-24-18(13-26-20(24)21-17)19(25)23-10-9-22-8-4-6-15(22)11-23/h2-3,5,7,12-13,15H,4,6,8-11H2,1H3
• InChIKey: WJKMQCJUFSQTJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylphenyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}imidazo[2,1-b][1,3]thiazole
• IUPAC传统名: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole
• 别名: 2-{[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04855671
• LogD (pH = 7.4): 1.811047
• Log P: 2.8704255
• 摩尔折射率: 115.3284 cm^3
• 极化性: 40.48626 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.02
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2