1'-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 330282
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1cc(no1)c1ncccc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1onc(c1)c1ccccn1)cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20-21(16-6-1-2-7-17(16)23-20)9-5-11-25(14-21)13-15-12-19(24-27-15)18-8-3-4-10-22-18/h1-4,6-8,10,12H,5,9,11,13-14H2,(H,23,26)
• InChIKey: WJVWAWLZTGUYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(3-pyridin-2-ylisoxazol-5-yl)methyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29786575
• LogD (pH = 7.4): 1.382419
• Log P: 2.7803352
• 摩尔折射率: 103.1987 cm^3
• 极化性: 40.122185 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: 1.56
• LOG S: -3.16
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3