5-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 714536
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCC2(c3c(CC2)cccc3)CC1)C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCc1c2cccc1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C20H25N3O3/c1-21-16(18(25)22(2)19(21)26)13-17(24)23-11-9-20(10-12-23)8-7-14-5-3-4-6-15(14)20/h3-6,16H,7-13H2,1-2H3
• InChIKey: NMJVZCYFSYNSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-[2-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.185224
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1854253
• LogD (pH = 7.4): 1.1854253
• Log P: 1.1854253
• 摩尔折射率: 97.4841 cm^3
• 极化性: 37.489395 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.0
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2