N-[(5-fluoro-1H-indol-2-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 861294
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1[nH]c2c(c1)cc(cc2)F)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C23H24FN3O2/c1-14(2)15-3-6-20(7-4-15)27-13-17(11-22(27)28)23(29)25-12-19-10-16-9-18(24)5-8-21(16)26-19/h3-10,14,17,26H,11-13H2,1-2H3,(H,25,29)
• InChIKey: JKMNMXCNZBJMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.637874
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.228358
• LogD (pH = 7.4): 3.228358
• Log P: 3.228358
• 摩尔折射率: 109.7208 cm^3
• 极化性: 42.940006 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.77
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5