methyl (2S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[2-chloro-5-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 398018
• Molecular Formular: C22H20ClF3N2O5
• Molecular Mass: 484.8528096
• Monoisotopic Mass: 484.10128409
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)OCO2)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C22H20ClF3N2O5/c1-31-21(30)17-8-14(10-28(17)9-12-2-5-18-19(6-12)33-11-32-18)27-20(29)15-7-13(22(24,25)26)3-4-16(15)23/h2-7,14,17H,8-11H2,1H3,(H,27,29)/t14-,17+/m1/s1
• InChIKey: RTLVVKMZBGOMFD-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.342024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5361116
• LogD (pH = 7.4): 3.6777017
• Log P: 3.679842
• Molar Refractivity: 112.3758 cm^3
• Polarizability: 42.842323 Å^3
• Polar Surface Area: 77.1 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: 3.72
• LOG S: -5.29
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5