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

• ChemBase编号: 794796
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1nc(on1)c1occc1)CCC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCCN(C2)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C20H20N4O3/c1-23-15-7-3-2-6-14(15)20(19(23)25)9-5-10-24(13-20)12-17-21-18(27-22-17)16-8-4-11-26-16/h2-4,6-8,11H,5,9-10,12-13H2,1H3
• InChIKey: NDFQMGUVRFISFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.38

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9383171
• LogD (pH = 7.4): 2.4141085
• Log P: 2.616525
• 摩尔折射率: 110.3791 cm^3
• 极化性: 38.199875 Å^3
• 极化表面积: 75.61 Å^2