8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 651239
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1c(onc1C)C)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C17H25N3O4/c1-12-14(13(2)24-18-12)5-6-15(21)20-9-4-7-17(8-10-20)11-19(3)16(22)23-17/h4-11H2,1-3H3
• InChIKey: YXVGMDMHALMZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5339931
• LogD (pH = 7.4): 0.53404653
• Log P: 0.53404725
• 摩尔折射率: 88.6765 cm^3
• 极化性: 33.671093 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.56
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3