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

• ChemBase编号: 603917
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c(noc1c1ccccc1)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)c1noc(n1)c1ccccc1)cccc2
• InChI: InChI=1S/C20H18N4O2/c25-18-20(15-8-4-5-9-16(15)21-18)10-12-24(13-11-20)19-22-17(26-23-19)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,25)
• InChIKey: PNUHZBJPGPVNBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6868556
• LogD (pH = 7.4): 3.686856
• Log P: 3.6868567
• 摩尔折射率: 111.3475 cm^3
• 极化性: 37.226433 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.41
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2