methyl 1-[(3S,5S)-1-[(2,5-dimethylphenyl)methyl]-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 320395
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(ccc(c1)C)C)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C26H31N5O3/c1-18-9-10-19(2)21(13-18)15-30-16-22(31-17-23(28-29-31)26(33)34-3)14-24(30)25(32)27-12-11-20-7-5-4-6-8-20/h4-10,13,17,22,24H,11-12,14-16H2,1-3H3,(H,27,32)/t22-,24-/m0/s1
• InChIKey: REXHBALLQXVSFA-UPVQGACJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.140596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.113235
• LogD (pH = 7.4): 3.7255905
• Log P: 4.047527
• Molar Refractivity: 142.1688 cm^3
• Polarizability: 50.148354 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: 5.14
• LOG S: -5.83
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8