(2S)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 735352
• Molecular Formular: C16H17F2N3O2
• Molecular Mass: 321.3218864
• Monoisotopic Mass: 321.12888324
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)[C@H]1NC(=O)CC1)cc(cc2F)F
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C16H17F2N3O2/c1-8-10(11-6-9(17)7-12(18)15(11)20-8)4-5-19-16(23)13-2-3-14(22)21-13/h6-7,13,20H,2-5H2,1H3,(H,19,23)(H,21,22)/t13-/m0/s1
• InChIKey: QNMLAVAIOBKJEH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
• Synonyms: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-5-oxo-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.72634
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.123923
• LogD (pH = 7.4): 1.1237438
• Log P: 1.1239252
• Molar Refractivity: 80.8433 cm^3
• Polarizability: 31.263748 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.36
• LOG S: -2.86
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4