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

• ChemBase编号: 687062
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1cnc(nc1)c1ncccc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1cnc(nc1)c1ccccn1)cccc2
• InChI: InChI=1S/C22H21N5O/c28-21-22(17-6-1-2-7-18(17)26-21)9-5-11-27(15-22)14-16-12-24-20(25-13-16)19-8-3-4-10-23-19/h1-4,6-8,10,12-13H,5,9,11,14-15H2,(H,26,28)
• InChIKey: YTZRGVYHYGAYRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.17985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45806038
• LogD (pH = 7.4): 2.2358902
• Log P: 2.9562953
• 摩尔折射率: 119.1904 cm^3
• 极化性: 41.67788 Å^3
• 极化表面积: 71.01 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: 2.46
• LOG S: -4.01
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3