ethyl 6-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}pyridine-3-carboxylate

• ChemBase编号: 753014
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(c1ncc(C(=O)OCC)cc1)CC2
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H21N3O3/c1-2-26-18(24)14-7-8-17(21-13-14)23-11-9-20(10-12-23)15-5-3-4-6-16(15)22-19(20)25/h3-8,13H,2,9-12H2,1H3,(H,22,25)
• InChIKey: RFZXEUCBUDLVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}pyridine-3-carboxylate
• IUPAC传统名: ethyl 6-{2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-yl}pyridine-3-carboxylate
• 别名: ethyl 6-(2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)nicotinate

理论计算性质

JChem

• Acid pKa: 13.236345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0004065
• LogD (pH = 7.4): 3.0417883
• Log P: 3.0423448
• 摩尔折射率: 100.6143 cm^3
• 极化性: 37.219036 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.67
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4