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

• ChemBase编号: 584400
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCC1=O)CCN(CC2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C21H33N3O4/c1-16-18(17(2)28-22-16)5-6-19(25)23-12-9-21(10-13-23)8-7-20(26)24(15-21)11-4-14-27-3/h4-15H2,1-3H3
• InChIKey: BRYPVWVUBBQQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-2-(3-methoxypropyl)-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): 0.28892246
• LogD (pH = 7.4): 0.28897607
• Log P: 0.28897676
• 摩尔折射率: 107.8364 cm^3
• 极化性: 40.996677 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.04
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7