N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 786100
• 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(cc(cc2)F)Cl)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C16H21ClFN3O2/c1-20(2)5-6-21-10-12(7-15(21)22)16(23)19-9-11-3-4-13(18)8-14(11)17/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,19,23)
• InChIKey: NDJKHKQZAXLQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-(2-chloro-4-fluorobenzyl)-1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.115526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.925359
• LogD (pH = 7.4): -0.17004518
• Log P: 0.92931646
• 摩尔折射率: 87.6123 cm^3
• 极化性: 33.567253 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