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

• ChemBase编号: 712626
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1ncc(cc1)CC)CCC2
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H25N3O/c1-3-16-9-10-17(22-13-16)14-24-12-6-11-21(15-24)18-7-4-5-8-19(18)23(2)20(21)25/h4-5,7-10,13H,3,6,11-12,14-15H2,1-2H3
• InChIKey: VQZMCRTYDDMJMC-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-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[(5-ethylpyridin-2-yl)methyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(5-ethylpyridin-2-yl)methyl]-1-methylspiro[indole-3,3'-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): 0.87533945
• LogD (pH = 7.4): 2.5591326
• Log P: 2.9803905
• 摩尔折射率: 99.7229 cm^3
• 极化性: 38.63224 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: 3.05
• LOG S: -2.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3