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

• ChemBase编号: 638620
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nnc(o1)CC)CCC2)Cc1ccccc1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-18-22-23-19(27-18)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: KTRDSPSRYWSPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-benzyl-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-benzyl-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• LogD (pH = 5.5): 0.014488904
• LogD (pH = 7.4): 1.4018902
• Log P: 1.5577732
• 摩尔折射率: 105.5416 cm^3
• 极化性: 40.16743 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
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• 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
• 质子受体: 5
• 质子供体: 0