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

• ChemBase ID: 829196
• Molecular Formular: C33H35FN6O4
• Molecular Mass: 598.6672032
• Monoisotopic Mass: 598.27038185
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(OCc2ccccc2)ccc1)C(=O)N1CCN(c2ccc(cc2)F)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1ccc(cc1)F)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C33H35FN6O4/c1-43-33(42)30-22-40(36-35-30)28-19-31(32(41)38-16-14-37(15-17-38)27-12-10-26(34)11-13-27)39(21-28)20-25-8-5-9-29(18-25)44-23-24-6-3-2-4-7-24/h2-13,18,22,28,31H,14-17,19-21,23H2,1H3/t28-,31+/m1/s1
• InChIKey: AYSNSNMUVVJUPU-MVSFAKPFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.1764421
• LogD (pH = 7.4): 4.5356064
• Log P: 4.6789694
• Molar Refractivity: 175.4563 cm^3
• Polarizability: 62.501186 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 4.27
• LOG S: -6.82
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 9