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

• ChemBase编号: 765478
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(=O)C2(CN(Cc3nc(no3)CC)CC2)CCCN1C1CCOCC1
• Canonical SMILES: CCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H28N4O3/c1-2-15-19-16(25-20-15)12-21-9-7-18(13-21)6-3-8-22(17(18)23)14-4-10-24-11-5-14/h14H,2-13H2,1H3
• InChIKey: ZWMADBDOXMUUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-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): -1.2065028
• LogD (pH = 7.4): 0.50196844
• Log P: 0.97239935
• 摩尔折射率: 94.8835 cm^3
• 极化性: 36.110146 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.55
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4