1-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 648133
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: C1(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H20FN3O2/c1-3-21-9-12(8-16(21)22)17(23)20(2)10-14-7-11-6-13(18)4-5-15(11)19-14/h4-7,12,19H,3,8-10H2,1-2H3
• InChIKey: MHXQSYQLMWCNEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.72259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9058743
• LogD (pH = 7.4): 0.9058744
• Log P: 0.9058744
• 摩尔折射率: 85.3977 cm^3
• 极化性: 33.448303 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.24
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4