N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 528642
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H27N3O3/c1-15(26)23-19-8-4-17(5-9-19)12-25-13-21(22(14-25)24-16(2)27)18-6-10-20(28-3)11-7-18/h4-11,21-22H,12-14H2,1-3H3,(H,23,26)(H,24,27)/t21-,22+/m0/s1
• InChIKey: FGPXMWBXKJSMNJ-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[4-(acetylamino)benzyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.326804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2985989
• LogD (pH = 7.4): 0.4524141
• Log P: 1.5778738
• Molar Refractivity: 110.3985 cm^3
• Polarizability: 42.21017 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -3.2
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6