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

• ChemBase编号: 864734
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: n1c(onc1CSC)CN1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2onc(n2)CSC)CCC1=O
• InChI: InChI=1S/C18H30N4O2S/c1-3-4-10-22-14-18(8-6-17(22)23)7-5-9-21(13-18)11-16-19-15(12-25-2)20-24-16/h3-14H2,1-2H3
• InChIKey: YFSIQYHSYNNXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-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): 1.0988778
• LogD (pH = 7.4): 2.2522745
• Log P: 2.3328743
• 摩尔折射率: 102.5301 cm^3
• 极化性: 39.254215 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.08
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7