1-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 203761
• 分子式: C18H31NO3
• 平均质量: 309.44364
• 单一同位素质量: 309.23039386
• SMILES: N1(C(=O)CCC1=O)CCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CCOC(C1)(C)C)CCN1C(=O)CCC1=O)C
• InChI: InChI=1S/C18H31NO3/c1-14(2)7-8-18(10-12-22-17(3,4)13-18)9-11-19-15(20)5-6-16(19)21/h14H,5-13H2,1-4H3
• InChIKey: CEHGAKFXTIQVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}pyrrolidine-2,5-dione

登记号

• PubChem SID: 164259671
• PubChem CID: 3816005

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6365302
• LogD (pH = 7.4): 2.6365302
• Log P: 2.6365302
• 摩尔折射率: 87.0333 cm^3
• 极化性: 34.399803 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds