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

• ChemBase编号: 537369
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C12(C(=O)N(CCC2)CC)CN(Cc2nc(on2)COC)CC1
• Canonical SMILES: COCc1onc(n1)CN1CCC2(C1)CCCN(C2=O)CC
• InChI: InChI=1S/C15H24N4O3/c1-3-19-7-4-5-15(14(19)20)6-8-18(11-15)9-12-16-13(10-21-2)22-17-12/h3-11H2,1-2H3
• InChIKey: OUEHUZUEYGWTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-ethyl-2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-ethyl-2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-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): -0.83664674
• LogD (pH = 7.4): 0.421771
• Log P: 0.5294139
• 摩尔折射率: 82.9831 cm^3
• 极化性: 31.404224 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.99
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5