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

• ChemBase ID: 570082
• Molecular Formular: C22H25FN2O3
• Molecular Mass: 384.4439032
• Monoisotopic Mass: 384.18492089
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O3/c1-15(26)24-21-14-25(13-20(21)17-7-9-19(28-2)10-8-17)22(27)11-6-16-4-3-5-18(23)12-16/h3-5,7-10,12,20-21H,6,11,13-14H2,1-2H3,(H,24,26)/t20-,21+/m0/s1
• InChIKey: AGUBEIGHAZEPDG-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.124163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.264195
• LogD (pH = 7.4): 2.2641952
• Log P: 2.2641952
• Molar Refractivity: 104.7334 cm^3
• Polarizability: 40.367306 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.57
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6