ethyl 5-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}furan-2-carboxylate

• ChemBase编号: 532160
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1oc(C(=O)OCC)cc1)CC2
• Canonical SMILES: CCOC(=O)c1ccc(o1)CN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H22N2O4/c1-2-25-18(23)17-8-7-14(26-17)13-22-11-9-20(10-12-22)15-5-3-4-6-16(15)21-19(20)24/h3-8H,2,9-13H2,1H3,(H,21,24)
• InChIKey: KGXPHCABSXAXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-ylmethyl}furan-2-carboxylate
• 别名: ethyl 5-[(2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 13.236369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03102841
• LogD (pH = 7.4): 1.7928789
• Log P: 2.4791603
• 摩尔折射率: 98.8402 cm^3
• 极化性: 37.22252 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.68
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5