8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 769691
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1cc(no1)O)CCC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)CCc2onc(c2)O)CCC1=O)C
• InChI: InChI=1S/C20H31N3O4/c1-15(2)7-11-23-14-20(9-6-19(23)26)8-3-10-22(13-20)18(25)5-4-16-12-17(24)21-27-16/h12,15H,3-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: SFIIJMQFDVLFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6415985
• LogD (pH = 7.4): 0.43107718
• Log P: 1.7668725
• 摩尔折射率: 102.7804 cm^3
• 极化性: 39.230747 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.84
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6