1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 740926
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CCC2(CCC1)CCNCC2
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H31N3O2/c1-3-17-18(6-5-16(2)22-17)25-15-19(24)23-13-4-7-20(10-14-23)8-11-21-12-9-20/h5-6,21H,3-4,7-15H2,1-2H3
• InChIKey: XYQMMVUOPQXDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: 9-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 16.583452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4242675
• LogD (pH = 7.4): -1.3535401
• Log P: 1.4216279
• 摩尔折射率: 98.8713 cm^3
• 极化性: 38.853844 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.66
• LOG S: -3.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4