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

• ChemBase ID: 730717
• Molecular Formular: C25H24N4O
• Molecular Mass: 396.48426
• Monoisotopic Mass: 396.19501141
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)[C@H]2N(Cc3ncccc3)CCC2)ccc1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1ccccn1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H24N4O/c30-25(24-12-6-14-29(24)17-21-9-3-4-13-26-21)27-20-10-5-8-18(15-20)23-16-19-7-1-2-11-22(19)28-23/h1-5,7-11,13,15-16,24,28H,6,12,14,17H2,(H,27,30)/t24-/m0/s1
• InChIKey: TXPZCFJFSZRMDK-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.184791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0014868
• LogD (pH = 7.4): 3.930663
• Log P: 3.9744694
• Molar Refractivity: 119.67 cm^3
• Polarizability: 48.33194 Å^3
• Polar Surface Area: 61.02 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: 2.42
• LOG S: -2.86
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5