9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 331906
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(onc1COC)CN1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C15H24N4O3/c1-18-11-15(4-3-14(18)20)5-7-19(8-6-15)9-13-16-12(10-21-2)17-22-13/h3-11H2,1-2H3
• InChIKey: BUXNULQYAQHGOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.312483
• LogD (pH = 7.4): 0.012587919
• Log P: 0.14240758
• 摩尔折射率: 82.7837 cm^3
• 极化性: 31.404205 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: 0.06
• LOG S: -2.81
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4