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

• ChemBase编号: 715250
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)CC(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)C1)C(C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C19H24FN3O2/c1-19(2,3)23-10-13(9-17(23)24)18(25)22(4)11-15-8-12-7-14(20)5-6-16(12)21-15/h5-8,13,21H,9-11H2,1-4H3
• InChIKey: MTQPPMADNMFIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-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): 1.603026
• LogD (pH = 7.4): 1.603026
• Log P: 1.603026
• 摩尔折射率: 94.4547 cm^3
• 极化性: 37.125206 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: 1.54
• LOG S: -3.03
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4