(2S,4R)-4-cyclobutaneamido-N-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 675322
• Molecular Formular: C20H28FN3O3
• Molecular Mass: 377.4530232
• Monoisotopic Mass: 377.21146999
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCC2)C1)Cc1cc(c(cc1)OC)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)OC)NC(=O)C1CCC1
• InChI: InChI=1S/C20H28FN3O3/c1-3-22-20(26)17-10-15(23-19(25)14-5-4-6-14)12-24(17)11-13-7-8-18(27-2)16(21)9-13/h7-9,14-15,17H,3-6,10-12H2,1-2H3,(H,22,26)(H,23,25)/t15-,17+/m1/s1
• InChIKey: LJDCNFOQKMUGQX-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-cyclobutaneamido-N-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-cyclobutaneamido-N-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-(3-fluoro-4-methoxybenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.007164
• LogD (pH = 7.4): 1.5438416
• Log P: 1.5575838
• Molar Refractivity: 100.5381 cm^3
• Polarizability: 38.965435 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -2.56
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7