3-cyclohexyl-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine

• ChemBase编号: 349086
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: n12c(C(=O)N3CC(CC3)C3CCCCC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C22H25N3OS/c26-21(24-12-11-18(13-24)16-7-3-1-4-8-16)20-15-27-22-23-19(14-25(20)22)17-9-5-2-6-10-17/h2,5-6,9-10,14-16,18H,1,3-4,7-8,11-13H2
• InChIKey: AHFXHYQLLAZAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine
• IUPAC传统名: 3-cyclohexyl-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine
• 别名: 3-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-6-phenylimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.415056
• LogD (pH = 7.4): 4.416638
• Log P: 4.416658
• 摩尔折射率: 120.1889 cm^3
• 极化性: 42.72488 Å^3
• 极化表面积: 37.61 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: 3
• 质子供体: 0
• Log P: 4.95
• LOG S: -6.98
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3