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

• ChemBase编号: 380883
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1cnc(nc1)NCCC)CCC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H27N5O/c1-3-10-22-20-23-12-16(13-24-20)14-26-11-6-9-21(15-26)17-7-4-5-8-18(17)25(2)19(21)27/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3,(H,22,23,24)
• InChIKey: XRVKZPBLVMOYKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1621983
• LogD (pH = 7.4): 1.5970786
• Log P: 2.2659853
• 摩尔折射率: 108.8365 cm^3
• 极化性: 40.78685 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.1
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5