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

• ChemBase ID: 660825
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: [C@@H]1([C@@H](CN(C1)CCCOc1ccccc1)c1ccc(cc1)OC)NC(=O)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)CCCOc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-17(25)23-22-16-24(13-6-14-27-20-7-4-3-5-8-20)15-21(22)18-9-11-19(26-2)12-10-18/h3-5,7-12,21-22H,6,13-16H2,1-2H3,(H,23,25)/t21-,22+/m0/s1
• InChIKey: UIGABDUARSKQBC-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(3-phenoxypropyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(3-phenoxypropyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(3-phenoxypropyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3838124
• LogD (pH = 7.4): 1.3887247
• Log P: 2.3196998
• Molar Refractivity: 106.3405 cm^3
• Polarizability: 41.69862 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -4.72
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8