1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 619136
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCc1scnc1C
• InChI: InChI=1S/C16H24N2O3S/c1-12-13(22-11-17-12)4-5-15(20)18-8-6-16(7-9-18)14(19)3-2-10-21-16/h11,14,19H,2-10H2,1H3
• InChIKey: NOFJIXRGKIVBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27865857
• LogD (pH = 7.4): 0.27898768
• Log P: 0.278992
• 摩尔折射率: 85.1888 cm^3
• 极化性: 33.078194 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.26
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3