N-[2-(3-chlorophenyl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 579639
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: N1(C(=O)CC(C(=O)NCCc2cc(Cl)ccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H24ClN3O2/c1-20(2)8-9-21-12-14(11-16(21)22)17(23)19-7-6-13-4-3-5-15(18)10-13/h3-5,10,14H,6-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: BJKFUNKTQCVZMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.08945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7793998
• LogD (pH = 7.4): -0.024085874
• Log P: 1.0752757
• 摩尔折射率: 92.1509 cm^3
• 极化性: 35.675022 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7