8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 580672
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: c1(sc(nc1CC)C)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: CCc1nc(sc1CN1CCC2(CCC1=O)CCCO2)C
• InChI: InChI=1S/C16H24N2O2S/c1-3-13-14(21-12(2)17-13)11-18-9-8-16(6-4-10-20-16)7-5-15(18)19/h3-11H2,1-2H3
• InChIKey: KYQKYTKSUCDEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5157013
• LogD (pH = 7.4): 1.5170432
• Log P: 1.5170603
• 摩尔折射率: 83.4285 cm^3
• 极化性: 32.345078 Å^3
• 极化表面积: 42.43 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: 1.87
• LOG S: -3.05
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3