1'-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 840657
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1ccc([nH]c1=O)C)cccc2
• InChI: InChI=1S/C19H19N3O3/c1-12-6-7-13(16(23)20-12)17(24)22-10-8-19(9-11-22)14-4-2-3-5-15(14)21-18(19)25/h2-7H,8-11H2,1H3,(H,20,23)(H,21,25)
• InChIKey: IZPVMRAJIKSGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.750012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6705697
• LogD (pH = 7.4): 0.6704003
• Log P: 0.6705722
• 摩尔折射率: 96.7515 cm^3
• 极化性: 35.22497 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 1