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

• ChemBase编号: 792351
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(noc1CC)CN1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2noc(n2)CC)CCC1=O
• InChI: InChI=1S/C18H30N4O2/c1-3-5-11-22-14-18(9-7-17(22)23)8-6-10-21(13-18)12-15-19-16(4-2)24-20-15/h3-14H2,1-2H3
• InChIKey: GYRZPGYLENTYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(5-ethyl-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): 1.6107173
• LogD (pH = 7.4): 2.4005075
• Log P: 2.4301193
• 摩尔折射率: 94.6768 cm^3
• 极化性: 36.11182 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: 2.47
• LOG S: -3.75
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6