3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 431812
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2ccccc2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c23-19-14-25(13-18(19)15-7-3-1-4-8-15)22(27)17-11-12-20(24-21(17)26)16-9-5-2-6-10-16/h1-12,18-19H,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
• InChIKey: WZYONJDSIVXPMN-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-6-phenylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.14057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.593847
• LogD (pH = 7.4): -0.27026173
• Log P: 1.0577865
• Molar Refractivity: 106.4461 cm^3
• Polarizability: 40.417263 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -3.31
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3