N-[(2-chloro-6-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 527182
• 分子式: C16H21ClFN3O2
• 平均质量: 341.8082432
• 单一同位素质量: 341.13063283
• SMILES: N1(C(=O)CC(C(=O)NCc2c(F)cccc2Cl)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C16H21ClFN3O2/c1-20(2)6-7-21-10-11(8-15(21)22)16(23)19-9-12-13(17)4-3-5-14(12)18/h3-5,11H,6-10H2,1-2H3,(H,19,23)
• InChIKey: SXMWJGILYYZLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.111726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.925359
• LogD (pH = 7.4): -0.1700452
• Log P: 0.92931646
• 摩尔折射率: 87.6123 cm^3
• 极化性: 33.56715 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6