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

• ChemBase编号: 715774
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1c(N2CCC3(C(=O)Nc4c3cccc4)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H19N3O4/c1-2-24-15(22)14-11-25-17(20-14)21-9-7-18(8-10-21)12-5-3-4-6-13(12)19-16(18)23/h3-6,11H,2,7-10H2,1H3,(H,19,23)
• InChIKey: MSTUXYYASRMXHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6775513
• LogD (pH = 7.4): 2.6775508
• Log P: 2.4775512
• 摩尔折射率: 92.2684 cm^3
• 极化性: 34.16041 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.28
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4