2-ethyl-8-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 830977
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2c(C)nc3n2ccs3)CCC1=O
• InChI: InChI=1S/C18H24N4O2S/c1-3-20-11-18(7-5-14(20)23)6-4-8-21(12-18)16(24)15-13(2)19-17-22(15)9-10-25-17/h9-10H,3-8,11-12H2,1-2H3
• InChIKey: GSNGCQHQIUAOGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5390446
• LogD (pH = 7.4): 0.53986275
• Log P: 0.53987324
• 摩尔折射率: 108.6099 cm^3
• 极化性: 36.642925 Å^3
• 极化表面积: 57.92 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.97
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2