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

• ChemBase编号: 476148
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1nc(no1)c1occc1)CC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCN(CC2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H20N4O3/c1-23-15-6-3-2-5-14(15)20(19(23)25)8-10-24(11-9-20)13-17-21-18(22-27-17)16-7-4-12-26-16/h2-7,12H,8-11,13H2,1H3
• InChIKey: HHQIDOVHLRUUMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67290115
• LogD (pH = 7.4): 2.2180974
• Log P: 2.4705853
• 摩尔折射率: 110.6589 cm^3
• 极化性: 38.197945 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 3