3-(4-methyl-1,3-thiazol-5-yl)-1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}propan-1-one

• ChemBase编号: 601923
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC2(OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)CCCO2)CCc1scnc1C
• InChI: InChI=1S/C16H24N2O2S/c1-13-14(21-12-17-13)4-5-15(19)18-9-2-6-16(8-10-18)7-3-11-20-16/h12H,2-11H2,1H3
• InChIKey: GNMKWQAOPIQLHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}propan-1-one
• 别名: 8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4263561
• LogD (pH = 7.4): 1.4266855
• Log P: 1.4266896
• 摩尔折射率: 83.8709 cm^3
• 极化性: 32.424862 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: 1.52
• LOG S: -2.75
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3