(3S,4R)-3-acetamido-N-(5-fluoro-2-methylphenyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 622394
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: N1(C(=O)Nc2cc(ccc2C)F)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C21H24FN3O3/c1-13-4-7-16(22)10-19(13)24-21(27)25-11-18(20(12-25)23-14(2)26)15-5-8-17(28-3)9-6-15/h4-10,18,20H,11-12H2,1-3H3,(H,23,26)(H,24,27)/t18-,20+/m0/s1
• InChIKey: LUBBAGKYRZVNRU-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-acetamido-N-(5-fluoro-2-methylphenyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-3-acetamido-N-(5-fluoro-2-methylphenyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-(acetylamino)-N-(5-fluoro-2-methylphenyl)-4-(4-methoxyphenyl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4064069
• LogD (pH = 7.4): 2.406406
• Log P: 2.406407
• Molar Refractivity: 105.5835 cm^3
• Polarizability: 39.59431 Å^3
• Polar Surface Area: 70.67 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: 2.76
• LOG S: -4.37
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4