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

• ChemBase编号: 371136
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: n1c(onc1CSC)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-13(2)9-21-12-17(8-16(21)22)4-6-20(7-5-17)10-15-18-14(11-24-3)19-23-15/h13H,4-12H2,1-3H3
• InChIKey: KQOMMPBNZOSUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-({3-[(methylthio)methyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5070742
• LogD (pH = 7.4): 1.649201
• Log P: 1.7273568
• 摩尔折射率: 97.9537 cm^3
• 极化性: 37.41753 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: 2.04
• LOG S: -3.51
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6