3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole

• ChemBase编号: 563954
• 分子式: C20H19F3N4OS
• 平均质量: 420.4512696
• 单一同位素质量: 420.12316691
• SMILES: n12c(C(=O)N3CC4N(CC3)CCC4)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H19F3N4OS/c21-20(22,23)14-5-3-13(4-6-14)16-11-27-17(12-29-19(27)24-16)18(28)26-9-8-25-7-1-2-15(25)10-26/h3-6,11-12,15H,1-2,7-10H2
• InChIKey: RSLWFKNNYAWWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole
• IUPAC传统名: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole
• 别名: 2-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)octahydropyrrolo[1,2-a]pyrazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.08
• 极化表面积: 40.85 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41297957
• LogD (pH = 7.4): 2.1754913
• Log P: 3.2348526
• 摩尔折射率: 116.2609 cm^3
• 极化性: 39.76804 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3