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

• ChemBase编号: 553695
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C12(C(=O)Nc3c1cccc3)CN(c1c(C(=O)OCC)cccn1)CCC2
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H21N3O3/c1-2-26-18(24)14-7-5-11-21-17(14)23-12-6-10-20(13-23)15-8-3-4-9-16(15)22-19(20)25/h3-5,7-9,11H,2,6,10,12-13H2,1H3,(H,22,25)
• InChIKey: UYXGTQCXIIUVPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.125714
• LogD (pH = 7.4): 3.1972528
• Log P: 3.1982522
• 摩尔折射率: 100.4603 cm^3
• 极化性: 37.220665 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: 2.94
• LOG S: -4.27
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4