8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 384935
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(noc1CC)CN1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CCc1onc(n1)CN1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C19H32N4O2/c1-4-17-20-16(21-25-17)12-22-10-5-8-19(13-22)9-6-18(24)23(14-19)11-7-15(2)3/h15H,4-14H2,1-3H3
• InChIKey: QFOKZJNEKZRDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9186481
• LogD (pH = 7.4): 2.7084384
• Log P: 2.73805
• 摩尔折射率: 99.2254 cm^3
• 极化性: 37.949444 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.15
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6