1-[2-(dimethylamino)ethyl]-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 585064
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: C1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)C
• InChI: InChI=1S/C18H24FN5O2/c1-22(2)6-7-24-10-12(8-17(24)25)18(26)23(3)11-16-20-14-5-4-13(19)9-15(14)21-16/h4-5,9,12H,6-8,10-11H2,1-3H3,(H,20,21)
• InChIKey: MHEJUBWAWDOFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.070344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0960925
• LogD (pH = 7.4): -1.1933523
• Log P: -0.09162753
• 摩尔折射率: 95.9417 cm^3
• 极化性: 37.78549 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.63
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6