8-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 741184
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C16H24N2O2S/c1-11(2)14-17-12(3)13(21-14)15(19)18-8-6-16(7-9-18)5-4-10-20-16/h11H,4-10H2,1-3H3
• InChIKey: NABBBWXZDYQUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8511246
• LogD (pH = 7.4): 1.851179
• Log P: 1.8511797
• 摩尔折射率: 84.062 cm^3
• 极化性: 32.15362 Å^3
• 极化表面积: 42.43 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: 1.28
• LOG S: -2.54
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2