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

• ChemBase编号: 475775
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(noc1CC)CN1CC2(CN(C(=O)CC2)Cc2ccccc2)CCC1
• Canonical SMILES: CCc1onc(n1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-19-22-18(23-27-19)14-24-12-6-10-21(15-24)11-9-20(26)25(16-21)13-17-7-4-3-5-8-17/h3-5,7-8H,2,6,9-16H2,1H3
• InChIKey: OVJJMTWFJUCCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-benzyl-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-benzyl-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): 2.0604148
• LogD (pH = 7.4): 2.862098
• Log P: 2.8927279
• 摩尔折射率: 105.4158 cm^3
• 极化性: 40.167522 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: 2.52
• LOG S: -4.04
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5