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

• ChemBase ID: 704413
• Molecular Formular: C26H28F3N5O5
• Molecular Mass: 547.5262296
• Monoisotopic Mass: 547.20425368
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(cc(cc1)OC)OC)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1C[C@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H28F3N5O5/c1-37-20-8-7-17(23(11-20)38-2)13-33-14-19(34-15-21(31-32-34)25(36)39-3)10-22(33)24(35)30-12-16-5-4-6-18(9-16)26(27,28)29/h4-9,11,15,19,22H,10,12-14H2,1-3H3,(H,30,35)/t19-,22-/m0/s1
• InChIKey: SPIIUZGYJNYSHT-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291478
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4585702
• LogD (pH = 7.4): 3.2635849
• Log P: 3.294529
• Molar Refractivity: 146.2315 cm^3
• Polarizability: 50.989822 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 3.55
• LOG S: -5.72
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 7