5,5-dimethyl-3-(2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-2-oxoethyl)-1,3-oxazolidine-2,4-dione

• ChemBase编号: 702571
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCC2(C(=O)N(c3c2cccc3)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)N(c1c2cccc1)C)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C20H23N3O5/c1-19(2)16(25)23(18(27)28-19)12-15(24)22-10-8-20(9-11-22)13-6-4-5-7-14(13)21(3)17(20)26/h4-7H,8-12H2,1-3H3
• InChIKey: WFVZSROROSUPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-(2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-2-oxoethyl)-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-(2-{1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}-2-oxoethyl)-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[2-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-2-oxoethyl]-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.090305
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71059024
• LogD (pH = 7.4): 0.71059024
• Log P: 0.71059024
• 摩尔折射率: 99.2135 cm^3
• 极化性: 38.385376 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.62
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 2