(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 457574
• Molecular Formular: C19H28FN3O3
• Molecular Mass: 365.4423232
• Monoisotopic Mass: 365.21146999
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)C)Cc1c(ccc(c1)F)OC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cc(F)ccc1OC)NC(=O)C)CC
• InChI: InChI=1S/C19H28FN3O3/c1-5-22(6-2)19(25)17-10-16(21-13(3)24)12-23(17)11-14-9-15(20)7-8-18(14)26-4/h7-9,16-17H,5-6,10-12H2,1-4H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: HNONMTBTIVNJPF-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(acetylamino)-N,N-diethyl-1-(5-fluoro-2-methoxybenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.975045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20033175
• LogD (pH = 7.4): 0.8914611
• Log P: 0.91370296
• Molar Refractivity: 98.1832 cm^3
• Polarizability: 37.84926 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.5
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7