3-methyl-8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 819746
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(on1)CC(C)C)CC2)C
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(CC1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C15H24N4O3/c1-11(2)8-13-16-12(17-22-13)9-19-6-4-15(5-7-19)10-18(3)14(20)21-15/h11H,4-10H2,1-3H3
• InChIKey: CYDBNTUASMYZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 极化性: 31.331318 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8432043
• LogD (pH = 7.4): 1.3546883
• Log P: 1.3673189
• 摩尔折射率: 82.2112 cm^3

Provided by Chembridge

• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.87