5,5-dimethyl-3-(2-oxo-2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-1'-yl}ethyl)-1,3-oxazolidine-2,4-dione

• ChemBase编号: 375403
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C19H20N2O6/c1-18(2)16(24)21(17(25)27-18)10-15(23)20-8-7-19(11-20)9-13(22)12-5-3-4-6-14(12)26-19/h3-6H,7-11H2,1-2H3
• InChIKey: BEVFGBONWRCCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-(2-oxo-2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-1'-yl}ethyl)-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-(2-oxo-2-{4-oxo-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-1'-yl}ethyl)-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[2-oxo-2-(4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-pyrrolidin]-1'-yl)ethyl]-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.529995
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6345486
• LogD (pH = 7.4): 0.6345483
• Log P: 0.6345486
• 摩尔折射率: 92.4519 cm^3
• 极化性: 36.118423 Å^3
• 极化表面积: 93.22 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: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.61
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 2