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

• ChemBase编号: 580849
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1cc(no1)c1ncccc1)CC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCN(CC2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C22H22N4O2/c1-25-20-8-3-2-6-17(20)22(21(25)27)9-12-26(13-10-22)15-16-14-19(24-28-16)18-7-4-5-11-23-18/h2-8,11,14H,9-10,12-13,15H2,1H3
• InChIKey: CPHHWFUHJSILRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[(3-pyridin-2-ylisoxazol-5-yl)methyl]spiro[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): -0.207445
• LogD (pH = 7.4): 1.5654515
• Log P: 2.4884937
• 摩尔折射率: 106.4686 cm^3
• 极化性: 41.96524 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.16
• LOG S: -2.92
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3