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

• ChemBase编号: 750943
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H25N3O/c1-3-16-8-9-17(22-14-16)15-24-12-10-21(11-13-24)18-6-4-5-7-19(18)23(2)20(21)25/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: DUACOTBWZNKBNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7619918
• LogD (pH = 7.4): 2.426606
• Log P: 2.8244832
• 摩尔折射率: 99.8769 cm^3
• 极化性: 38.63241 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3