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

• ChemBase编号: 539407
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1oc(nn1)c1ccccc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1nnc(o1)c1ccccc1)cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20-21(16-9-4-5-10-17(16)22-20)11-6-12-25(14-21)13-18-23-24-19(27-18)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2,(H,22,26)
• InChIKey: IQOXJNBVUGBZFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.17985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1399708
• LogD (pH = 7.4): 1.628843
• Log P: 2.3739114
• 摩尔折射率: 114.9981 cm^3
• 极化性: 39.46053 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: 2.65
• LOG S: -4.09
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3