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

• ChemBase编号: 371534
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(onc1COC)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C17H28N4O3/c1-13(2)9-21-12-17(8-16(21)22)4-6-20(7-5-17)10-15-18-14(11-23-3)19-24-15/h13H,4-12H2,1-3H3
• InChIKey: DBTDUHGOXJKAMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38340694
• LogD (pH = 7.4): 0.84658295
• Log P: 0.9460621
• 摩尔折射率: 91.9269 cm^3
• 极化性: 35.068012 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.71
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6