methyl (2S,4S)-4-(furan-2-amido)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 521826
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2occc2)C1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1C)C)OC)NC(=O)c1ccco1
• InChI: InChI=1S/C21H26N2O5/c1-13-14(2)18(26-3)8-7-15(13)11-23-12-16(10-17(23)21(25)27-4)22-20(24)19-6-5-9-28-19/h5-9,16-17H,10-12H2,1-4H3,(H,22,24)/t16-,17-/m0/s1
• InChIKey: OSEWSACRNZWORN-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(furan-2-amido)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(furan-2-amido)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-(2-furoylamino)-1-(4-methoxy-2,3-dimethylbenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.12038
• LogD (pH = 7.4): 2.4964366
• Log P: 2.5041335
• Molar Refractivity: 104.7669 cm^3
• Polarizability: 40.158398 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.96
• LOG S: -3.79
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5