4,5-dimethyl 1-[(3S,5S)-1-[(4-fluorophenyl)methyl]-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase ID: 404176
• Molecular Formular: C24H25FN6O5
• Molecular Mass: 496.4909032
• Monoisotopic Mass: 496.18704615
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1ccc(F)cc1)C(=O)NCc1ncccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)NCc1ccccn1)Cc1ccc(cc1)F)C(=O)OC
• InChI: InChI=1S/C24H25FN6O5/c1-35-23(33)20-21(24(34)36-2)31(29-28-20)18-11-19(22(32)27-12-17-5-3-4-10-26-17)30(14-18)13-15-6-8-16(25)9-7-15/h3-10,18-19H,11-14H2,1-2H3,(H,27,32)/t18-,19-/m0/s1
• InChIKey: RHFQTJSYKTUMPC-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl 1-[(3S,5S)-1-[(4-fluorophenyl)methyl]-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-dimethyl 1-[(3S,5S)-1-[(4-fluorophenyl)methyl]-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• Synonyms: dimethyl 1-((3S,5S)-1-(4-fluorobenzyl)-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4,5-dicarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441368
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0144889
• LogD (pH = 7.4): 1.6442736
• Log P: 1.6620024
• Molar Refractivity: 136.7715 cm^3
• Polarizability: 48.115093 Å^3
• Polar Surface Area: 128.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 10
• H Donor: 1
• Log P: 0.78
• LOG S: -4.66
• Polar Surface Area: 128.54 Å^2
• Rotatable Bonds: 8