2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethan-1-one

• ChemBase编号: 567222
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC2(COCC2)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C18H26N2O3/c1-3-15-16(6-5-14(2)19-15)23-11-17(21)20-9-4-7-18(12-20)8-10-22-13-18/h5-6H,3-4,7-13H2,1-2H3
• InChIKey: KCHDMFADCNITEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethanone
• 别名: 7-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.577726
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54678327
• LogD (pH = 7.4): 1.1443552
• Log P: 1.1617334
• 摩尔折射率: 87.6804 cm^3
• 极化性: 34.34614 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.66
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4