methyl 1-[(3R,5S)-1-(cyclohexylmethyl)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 837434
• Molecular Formular: C24H32FN5O3
• Molecular Mass: 457.5409832
• Monoisotopic Mass: 457.24891813
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC1CCCCC1)C(=O)NCCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc(cc1)F)CC1CCCCC1
• InChI: InChI=1S/C24H32FN5O3/c1-33-24(32)21-16-30(28-27-21)20-13-22(29(15-20)14-18-5-3-2-4-6-18)23(31)26-12-11-17-7-9-19(25)10-8-17/h7-10,16,18,20,22H,2-6,11-15H2,1H3,(H,26,31)/t20-,22+/m1/s1
• InChIKey: WLDUXOHGFLUNDP-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-1-(cyclohexylmethyl)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-1-(cyclohexylmethyl)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3R,5S)-1-(cyclohexylmethyl)-5-({[2-(4-fluorophenyl)ethyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.522168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87634677
• LogD (pH = 7.4): 2.649923
• Log P: 3.5531962
• Molar Refractivity: 133.4352 cm^3
• Polarizability: 47.053734 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: 5.15
• LOG S: -5.47
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8