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

• ChemBase ID: 322108
• Molecular Formular: C24H27N5O3S2
• Molecular Mass: 497.63288
• Monoisotopic Mass: 497.15553175
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(SC)cc1)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)Nc1cccc(c1)SC)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H27N5O3S2/c1-32-24(31)21-15-29(27-26-21)18-12-22(23(30)25-17-5-4-6-20(11-17)34-3)28(14-18)13-16-7-9-19(33-2)10-8-16/h4-11,15,18,22H,12-14H2,1-3H3,(H,25,30)/t18-,22-/m0/s1
• InChIKey: FOLILZXBKMHVKZ-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2999077
• LogD (pH = 7.4): 4.23686
• Log P: 4.281553
• Molar Refractivity: 149.795 cm^3
• Polarizability: 52.70057 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 5.06
• LOG S: -6.02
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6