N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 549904
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c12nc(cn1ccs2)CNC(=O)C1C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C(C1CC(=O)OC21CCCCC2)NCc1nc2n(c1)ccs2
• InChI: InChI=1S/C16H19N3O3S/c20-13-8-12(16(22-13)4-2-1-3-5-16)14(21)17-9-11-10-19-6-7-23-15(19)18-11/h6-7,10,12H,1-5,8-9H2,(H,17,21)
• InChIKey: CEGAOVYKLQJGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.679084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2839075
• LogD (pH = 7.4): 1.2937981
• Log P: 1.2939259
• 摩尔折射率: 95.5615 cm^3
• 极化性: 32.828316 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3