(2S)-1-(furan-3-ylmethyl)-N-[3-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 586349
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)[C@H]2N(Cc3cocc3)CCC2)ccc1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cocc1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H23N3O2/c28-24(23-9-4-11-27(23)15-17-10-12-29-16-17)25-20-7-3-6-18(13-20)22-14-19-5-1-2-8-21(19)26-22/h1-3,5-8,10,12-14,16,23,26H,4,9,11,15H2,(H,25,28)/t23-/m0/s1
• InChIKey: NUWWXQUUOSXHMW-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(furan-3-ylmethyl)-N-[3-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(furan-3-ylmethyl)-N-[3-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(3-furylmethyl)-N-[3-(1H-indol-2-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.184832
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5784678
• LogD (pH = 7.4): 4.050054
• Log P: 4.2509155
• Molar Refractivity: 114.8625 cm^3
• Polarizability: 46.04643 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -4.64
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 5