1'-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 417914
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1nnc(o1)CC)CCC2
• Canonical SMILES: CCc1nnc(o1)CN1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H20N4O2/c1-2-14-19-20-15(23-14)10-21-9-5-8-17(11-21)12-6-3-4-7-13(12)18-16(17)22/h3-4,6-7H,2,5,8-11H2,1H3,(H,18,22)
• InChIKey: IRQNQJCMHPQDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8679609
• LogD (pH = 7.4): 0.7892706
• Log P: 1.1727418
• 摩尔折射率: 88.9641 cm^3
• 极化性: 32.800426 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.51
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3