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

• ChemBase ID: 859349
• Molecular Formular: C24H27N5O4
• Molecular Mass: 449.50228
• Monoisotopic Mass: 449.20630437
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)O)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H27N5O4/c1-33-24(32)21-16-29(27-26-21)19-13-22(23(31)25-12-11-17-5-3-2-4-6-17)28(15-19)14-18-7-9-20(30)10-8-18/h2-10,16,19,22,30H,11-15H2,1H3,(H,25,31)/t19-,22+/m1/s1
• InChIKey: LPOFWOFTSIRAKQ-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.490169
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4276453
• LogD (pH = 7.4): 2.6222737
• Log P: 2.717119
• Molar Refractivity: 134.0673 cm^3
• Polarizability: 47.240707 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 3.52
• LOG S: -4.49
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 8