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

• ChemBase编号: 681695
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1cc(ncc1)OC)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H21N3O3/c1-22-16-6-4-3-5-15(16)20(19(22)25)8-11-23(12-9-20)18(24)14-7-10-21-17(13-14)26-2/h3-7,10,13H,8-9,11-12H2,1-2H3
• InChIKey: NFAWSFLIJIIYCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5783777
• LogD (pH = 7.4): 1.5784029
• Log P: 1.5784031
• 摩尔折射率: 97.8627 cm^3
• 极化性: 37.016373 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.17
• LOG S: -3.62
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2