5,5-dimethyl-3-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-1,3-oxazolidine-2,4-dione

• ChemBase编号: 683469
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C20H22N2O4/c1-19(2)17(24)22(18(25)26-19)13-16(23)21-11-9-20(10-12-21)8-7-14-5-3-4-6-15(14)20/h3-8H,9-13H2,1-2H3
• InChIKey: RTEKOADOWFGKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[2-oxo-2-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)ethyl]-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.090363
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9642493
• LogD (pH = 7.4): 1.9642493
• Log P: 1.9642493
• 摩尔折射率: 96.5167 cm^3
• 极化性: 36.956646 Å^3
• 极化表面积: 66.92 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: 3.06
• LOG S: -4.4
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2