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

• ChemBase编号: 559711
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1nc(no1)C(C)C)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1onc(n1)C(C)C)cccc2
• InChI: InChI=1S/C18H22N4O2/c1-12(2)16-20-15(24-21-16)10-22-9-5-8-18(11-22)13-6-3-4-7-14(13)19-17(18)23/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,23)
• InChIKey: OVNDEAUUINLKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(3-isopropyl-1,2,4-oxadiazol-5-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): 1.0998471
• LogD (pH = 7.4): 2.726764
• Log P: 3.0625405
• 摩尔折射率: 93.4128 cm^3
• 极化性: 34.637054 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: 2.73
• LOG S: -3.91
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3