7-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 843414
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)COc1c(nc(cc1)C)CC)CC2)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H23N3O4/c1-4-13-14(6-5-12(2)18-13)23-9-15(21)20-8-7-17(11-20)10-19(3)16(22)24-17/h5-6H,4,7-11H2,1-3H3
• InChIKey: JPORHDQMJHNMOH-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[4.4]nonan-2-one
• IUPAC传统名: 7-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 16.555374
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37010336
• LogD (pH = 7.4): 0.2274685
• Log P: 0.24484676
• 摩尔折射率: 86.2755 cm^3
• 极化性: 33.7678 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: 0.98
• LOG S: -2.47
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4