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

• ChemBase编号: 355106
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(noc1C)CN1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2noc(n2)C)CCC1=O
• InChI: InChI=1S/C17H28N4O2/c1-3-4-10-21-13-17(8-6-16(21)22)7-5-9-20(12-17)11-15-18-14(2)23-19-15/h3-13H2,1-2H3
• InChIKey: NBFFTHAAKHQONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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): 0.92416626
• LogD (pH = 7.4): 1.7484945
• Log P: 1.7811493
• 摩尔折射率: 90.0499 cm^3
• 极化性: 34.27532 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.19
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5