2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 502917
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCOCC4)CCC3)CC2)nonc1C
• Canonical SMILES: Cc1nonc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C17H24N4O4/c1-12-14(19-25-18-12)15(22)20-8-6-17(11-20)5-2-7-21(16(17)23)13-3-9-24-10-4-13/h13H,2-11H2,1H3
• InChIKey: MZQCNTDRHWXVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7096028
• LogD (pH = 7.4): -0.70960087
• Log P: -0.70960087
• 摩尔折射率: 90.6083 cm^3
• 极化性: 33.847637 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.31
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 2