methyl 1-[(3R,5S)-1-[(3-fluorophenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 323199
• Molecular Formular: C23H24FN5O3S
• Molecular Mass: 469.5317632
• Monoisotopic Mass: 469.15838887
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(F)ccc1)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)Cc1cccc(c1)F
• InChI: InChI=1S/C23H24FN5O3S/c1-32-23(31)20-14-29(27-26-20)18-11-21(22(30)25-17-7-4-8-19(10-17)33-2)28(13-18)12-15-5-3-6-16(24)9-15/h3-10,14,18,21H,11-13H2,1-2H3,(H,25,30)/t18-,21+/m1/s1
• InChIKey: XFTZHWOJLIWDRX-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-1-[(3-fluorophenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-1-[(3-fluorophenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3R,5S)-1-(3-fluorobenzyl)-5-({[3-(methylthio)phenyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.16226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.979612
• LogD (pH = 7.4): 3.766641
• Log P: 3.7960374
• Molar Refractivity: 137.2525 cm^3
• Polarizability: 47.51269 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.65
• LOG S: -5.5
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6