N-[(3S,4R)-1-[2-(4-phenylphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 481009
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(C(=O)Cc2ccc(c3ccccc3)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-3-7-21-15-25(16-22(21)24-17(2)26)23(27)14-18-10-12-20(13-11-18)19-8-5-4-6-9-19/h4-6,8-13,21-22H,3,7,14-16H2,1-2H3,(H,24,26)/t21-,22-/m1/s1
• InChIKey: ZVTVZDYZAZVFFP-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(4-phenylphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(4-phenylphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(4-biphenylylacetyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.955296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2371545
• LogD (pH = 7.4): 3.2371545
• Log P: 3.2371545
• Molar Refractivity: 107.696 cm^3
• Polarizability: 43.255405 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.59
• LOG S: -4.92
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6