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

• ChemBase编号: 833464
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1nc(on1)C(C)(C)C)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1noc(n1)C(C)(C)C)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-18(2,3)17-21-15(22-25-17)11-23-10-6-9-19(12-23)13-7-4-5-8-14(13)20-16(19)24/h4-5,7-8H,6,9-12H2,1-3H3,(H,20,24)
• InChIKey: JVBQVAPWOWCUFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.422707
• LogD (pH = 7.4): 3.5726182
• Log P: 3.6524549
• 摩尔折射率: 97.9138 cm^3
• 极化性: 36.475204 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: 3.08
• LOG S: -4.31
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3