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

• ChemBase编号: 737751
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(oc(nn1)CCC)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C13H20N4O3/c1-3-4-10-14-15-11(19-10)17-7-5-13(6-8-17)9-16(2)12(18)20-13/h3-9H2,1-2H3
• InChIKey: DDJYUTHSZJAZAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6403836
• LogD (pH = 7.4): 0.640384
• Log P: 0.640384
• 摩尔折射率: 73.8206 cm^3
• 极化性: 27.310472 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.77
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3