methyl (2S,4R)-4-[3-(3-fluorophenyl)benzamido]-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 349956
• Molecular Formular: C27H27FN2O5
• Molecular Mass: 478.5120832
• Monoisotopic Mass: 478.19040019
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3cc(F)ccc3)ccc2)C1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)O)OC)NC(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C27H27FN2O5/c1-34-25-10-9-17(11-24(25)31)15-30-16-22(14-23(30)27(33)35-2)29-26(32)20-7-3-5-18(12-20)19-6-4-8-21(28)13-19/h3-13,22-23,31H,14-16H2,1-2H3,(H,29,32)/t22-,23+/m1/s1
• InChIKey: XGFSTBKLIOATMM-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[3-(3-fluorophenyl)benzamido]-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[3-(3-fluorophenyl)benzamido]-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-{[(3'-fluoro-3-biphenylyl)carbonyl]amino}-1-(3-hydroxy-4-methoxybenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.85169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.785933
• LogD (pH = 7.4): 3.9001868
• Log P: 3.9034061
• Molar Refractivity: 129.6271 cm^3
• Polarizability: 50.926815 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.23
• LOG S: -5.67
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6