3-(2-chlorophenyl)-3-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)pyrrolidine-2,5-dione

• ChemBase编号: 389073
• 分子式: C21H27ClN2O5
• 平均质量: 422.90248
• 单一同位素质量: 422.16084965
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1[C@H](CO)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCC[C@H]1CO)c1ccccc1Cl
• InChI: InChI=1S/C21H27ClN2O5/c1-29-11-5-10-24-19(27)13-21(20(24)28,16-7-2-3-8-17(16)22)12-18(26)23-9-4-6-15(23)14-25/h2-3,7-8,15,25H,4-6,9-14H2,1H3/t15-,21?/m0/s1
• InChIKey: SKCIYXVUQJEJDC-ZDGMYTEDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-3-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-3-{2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-1-(3-methoxypropyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.094334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6202368
• LogD (pH = 7.4): 0.6202369
• Log P: 0.62023693
• 摩尔折射率: 108.4478 cm^3
• 极化性: 42.249573 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.84
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7