methyl (2S,4R)-4-(3-fluorobenzamido)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 334321
• Molecular Formular: C23H27FN2O4
• Molecular Mass: 414.4698832
• Monoisotopic Mass: 414.19548557
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(F)ccc2)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O4/c1-14-9-21(29-3)15(2)8-17(14)12-26-13-19(11-20(26)23(28)30-4)25-22(27)16-6-5-7-18(24)10-16/h5-10,19-20H,11-13H2,1-4H3,(H,25,27)/t19-,20+/m1/s1
• InChIKey: NHJYIRXQXKVNBF-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(3-fluorobenzamido)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(3-fluorobenzamido)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-[(3-fluorobenzoyl)amino]-1-(4-methoxy-2,5-dimethylbenzyl)-L-prolinate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.18
• LOG S: -5.0
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 112.5924 cm^3
• Polarizability: 42.93681 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.413161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.061183
• LogD (pH = 7.4): 3.5739026
• Log P: 3.5865889