methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(3-ethoxy-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 355148
• Molecular Formular: C23H24ClF3N2O5
• Molecular Mass: 500.8952696
• Monoisotopic Mass: 500.13258422
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H24ClF3N2O5/c1-3-34-20-8-13(4-7-19(20)30)11-29-12-15(10-18(29)22(32)33-2)28-21(31)16-9-14(23(25,26)27)5-6-17(16)24/h4-9,15,18,30H,3,10-12H2,1-2H3,(H,28,31)/t15-,18-/m0/s1
• InChIKey: NCXWZOLITLMCBX-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(3-ethoxy-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(3-ethoxy-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(3-ethoxy-4-hydroxybenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.915652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7933145
• LogD (pH = 7.4): 3.948457
• Log P: 3.95218
• Molar Refractivity: 119.8016 cm^3
• Polarizability: 45.2914 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.86
• LOG S: -6.13
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5