4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 687479
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CC(C)(C)C)CC1)Cc1nc2n(c1)ccs2
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn2c(n1)scc2)CC(C)(C)C
• InChI: InChI=1S/C24H27N5O3S/c1-24(2,3)13-19(30)27-9-7-26(8-10-27)18-6-4-5-17-20(18)22(32)29(21(17)31)15-16-14-28-11-12-33-23(28)25-16/h4-6,11-12,14H,7-10,13,15H2,1-3H3
• InChIKey: WIQLNURKGKSYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}isoindole-1,3-dione
• 别名: 4-[4-(3,3-dimethylbutanoyl)-1-piperazinyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4477072
• LogD (pH = 7.4): 2.4571557
• Log P: 2.4572775
• 摩尔折射率: 138.7578 cm^3
• 极化性: 47.298576 Å^3
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -5.83
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 5