1-[2-(dimethylamino)ethyl]-N-(9H-fluoren-9-yl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 316455
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(NC(=O)C2CN(C(=O)C2)CCN(C)C)c2c(c3c1cccc3)cccc2
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-24(2)11-12-25-14-15(13-20(25)26)22(27)23-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)21/h3-10,15,21H,11-14H2,1-2H3,(H,23,27)
• InChIKey: JZTZPKIZMLLQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-(9H-fluoren-9-yl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-(9H-fluoren-9-yl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-9H-fluoren-9-yl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.43888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2138857
• LogD (pH = 7.4): 0.54142773
• Log P: 1.6407895
• 摩尔折射率: 105.9521 cm^3
• 极化性: 42.188293 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5