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

• ChemBase ID: 549396
• Molecular Formular: C26H25N3O
• Molecular Mass: 395.4962
• Monoisotopic Mass: 395.19976244
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)[C@H]2N(Cc3ccccc3)CCC2)ccc1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1ccccc1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H25N3O/c30-26(25-14-7-15-29(25)18-19-8-2-1-3-9-19)27-22-12-6-11-20(16-22)24-17-21-10-4-5-13-23(21)28-24/h1-6,8-13,16-17,25,28H,7,14-15,18H2,(H,27,30)/t25-/m0/s1
• InChIKey: QROLEBPZAKPKPG-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 49.284916 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 13.184878
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7883399
• LogD (pH = 7.4): 4.529154
• Log P: 5.11067
• Molar Refractivity: 122.3491 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 2
• Log P: 3.91
• LOG S: -5.42