methyl 1-[(3R,5S)-1-[(2,5-dimethylphenyl)methyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 392004
• Molecular Formular: C28H33FN6O3
• Molecular Mass: 520.5984232
• Monoisotopic Mass: 520.25981717
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(ccc(c1)C)C)C(=O)N1CCN(c2ccc(cc2)F)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(C)ccc1C)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C28H33FN6O3/c1-19-4-5-20(2)21(14-19)16-34-17-24(35-18-25(30-31-35)28(37)38-3)15-26(34)27(36)33-12-10-32(11-13-33)23-8-6-22(29)7-9-23/h4-9,14,18,24,26H,10-13,15-17H2,1-3H3/t24-,26+/m1/s1
• InChIKey: VROWEQXSEDCFQS-RSXGOPAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-1-[(2,5-dimethylphenyl)methyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-1-[(2,5-dimethylphenyl)methyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-((3R,5S)-1-(2,5-dimethylbenzyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9879993
• LogD (pH = 7.4): 3.6843908
• Log P: 4.1390104
• Molar Refractivity: 154.4629 cm^3
• Polarizability: 53.93484 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.84
• LOG S: -5.9
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6