(3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-(3-phenylphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 839944
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)Nc2cc(c3ccccc3)ccc2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)Nc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-20-15-24(14-19(20)23-9-11-27-12-10-23)21(26)22-18-8-4-7-17(13-18)16-5-2-1-3-6-16/h1-8,13,19-20,25H,9-12,14-15H2,(H,22,26)/t19-,20-/m0/s1
• InChIKey: SNVJENQSBMRCGQ-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-(3-phenylphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-(3-phenylphenyl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-biphenyl-3-yl-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.205017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3212595
• LogD (pH = 7.4): 2.0080802
• Log P: 2.0300393
• Molar Refractivity: 105.2846 cm^3
• Polarizability: 41.56185 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.69
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3