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

• ChemBase编号: 825806
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1CCC2(c3c(CC2)cccc3)CC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H27N3O3/c1-2-22-13-14-24(20(27)19(22)26)15-18(25)23-11-9-21(10-12-23)8-7-16-5-3-4-6-17(16)21/h3-6H,2,7-15H2,1H3
• InChIKey: HTSDIGFXRDTLTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.458063
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9416751
• LogD (pH = 7.4): 0.9416751
• Log P: 0.9416751
• 摩尔折射率: 102.6493 cm^3
• 极化性: 39.32632 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3