7-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 461103
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C15H23N3O2/c1-2-13-16-6-7-17(13)8-9-18-11-15(4-3-14(18)19)5-10-20-12-15/h6-7H,2-5,8-12H2,1H3
• InChIKey: JACAAMGQEMEKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(2-ethylimidazol-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.54201025
• LogD (pH = 7.4): 0.25605723
• Log P: 0.45095906
• 摩尔折射率: 76.4277 cm^3
• 极化性: 29.619738 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.66
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4