1'-(5-methoxy-4-oxo-1,4-dihydropyridine-2-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 501247
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1cc(=O)c(c[nH]1)OC)CC2
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H21N3O4/c1-22-15-6-4-3-5-13(15)20(19(22)26)7-9-23(10-8-20)18(25)14-11-16(24)17(27-2)12-21-14/h3-6,11-12H,7-10H2,1-2H3,(H,21,24)
• InChIKey: IDNXAPARGQIIDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.24859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49576738
• LogD (pH = 7.4): 0.49002385
• Log P: 0.49584177
• 摩尔折射率: 101.569 cm^3
• 极化性: 37.77587 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.08
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 2