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

• ChemBase编号: 762029
• 分子式: C26H25ClN2O3
• 平均质量: 448.9413
• 单一同位素质量: 448.15537035
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC2(C=Cc3c2cccc3)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C26H25ClN2O3/c1-28-22(30)16-26(24(28)32,20-8-4-5-9-21(20)27)17-23(31)29-14-12-25(13-15-29)11-10-18-6-2-3-7-19(18)25/h2-11H,12-17H2,1H3
• InChIKey: NDOUIVLNIUWVRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.58943
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1735
• LogD (pH = 7.4): 3.1735003
• Log P: 3.1735003
• 摩尔折射率: 124.6517 cm^3
• 极化性: 47.703964 Å^3
• 极化表面积: 57.69 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: 3.57
• LOG S: -5.81
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3