9-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 542028
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCC1=O)CCN(CC2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H31N3O4/c1-15-17(16(2)27-21-15)4-5-18(24)22-10-8-20(9-11-22)7-6-19(25)23(14-20)12-13-26-3/h4-14H2,1-3H3
• InChIKey: ZFDYHQNXRRRXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22896284
• LogD (pH = 7.4): 0.22901633
• Log P: 0.22901702
• 摩尔折射率: 102.971 cm^3
• 极化性: 39.16344 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6