7-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 785547
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)COc1c(nc(cc1)C)CC)CCC2)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H25N3O4/c1-4-14-15(7-6-13(2)19-14)24-10-16(22)21-9-5-8-18(12-21)11-20(3)17(23)25-18/h6-7H,4-5,8-12H2,1-3H3
• InChIKey: ONQXHCHWYZVDGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.556355
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1472593
• LogD (pH = 7.4): 0.74483114
• Log P: 0.7622094
• 摩尔折射率: 90.9201 cm^3
• 极化性: 35.599377 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4