(3S,4S)-3-hydroxy-N-(2-methoxy-5-phenylphenyl)-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 864626
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)Nc2cc(ccc2OC)c2ccccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-28-21-10-9-17(16-7-3-2-4-8-16)13-18(21)23-22(27)25-14-19(20(26)15-25)24-11-5-6-12-24/h2-4,7-10,13,19-20,26H,5-6,11-12,14-15H2,1H3,(H,23,27)/t19-,20-/m0/s1
• InChIKey: IAZFJPCROKVICO-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-N-(2-methoxy-5-phenylphenyl)-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-3-hydroxy-N-(2-methoxy-5-phenylphenyl)-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• Synonyms: (3'S*,4'S*)-4'-hydroxy-N-(4-methoxybiphenyl-3-yl)-1,3'-bipyrrolidine-1'-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 43.38871 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.784388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31415552
• LogD (pH = 7.4): 1.448293
• Log P: 2.496666
• Molar Refractivity: 110.2143 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -3.55