N-[(3S,4R)-1-[4-(4-hydroxyphenyl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 521553
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)O)cc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C22H26N2O3/c1-14(2)20-12-24(13-21(20)23-15(3)25)22(27)18-6-4-16(5-7-18)17-8-10-19(26)11-9-17/h4-11,14,20-21,26H,12-13H2,1-3H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: SVVDFJQJFFYLIK-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[4-(4-hydroxyphenyl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[4-(4-hydroxyphenyl)benzoyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(4'-hydroxy-4-biphenylyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.834535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.795854
• LogD (pH = 7.4): 2.7942898
• Log P: 2.7958744
• Molar Refractivity: 105.5731 cm^3
• Polarizability: 41.76554 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.51
• LOG S: -2.58
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4