1'-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 742517
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1cc(=O)n(cc1)CC)CCC2
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H23N3O3/c1-3-23-12-9-15(13-18(23)25)19(26)24-11-6-10-21(14-24)16-7-4-5-8-17(16)22(2)20(21)27/h4-5,7-9,12-13H,3,6,10-11,14H2,1-2H3
• InChIKey: BCNOPYQPOHBNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(1-ethyl-2-oxopyridine-4-carbonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-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): 0.9167668
• LogD (pH = 7.4): 0.91676784
• Log P: 0.91676784
• 摩尔折射率: 103.4645 cm^3
• 极化性: 38.899475 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.9
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2