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

• ChemBase ID: 321188
• 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)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1OC)OC)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H24ClF3N2O5/c1-32-19-6-4-5-13(20(19)33-2)11-29-12-15(10-18(29)22(31)34-3)28-21(30)16-9-14(23(25,26)27)7-8-17(16)24/h4-9,15,18H,10-12H2,1-3H3,(H,28,30)/t15-,18-/m0/s1
• InChIKey: QBIOGIMIFLOBAX-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.342024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.61972
• LogD (pH = 7.4): 3.7395031
• Log P: 3.741266
• Molar Refractivity: 119.5353 cm^3
• Polarizability: 45.35779 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.81
• LOG S: -5.37
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5