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

• ChemBase ID: 597638
• Molecular Formular: C29H27F2N5O3
• Molecular Mass: 531.5531864
• Monoisotopic Mass: 531.20819619
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(c(cc1)F)F)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C29H27F2N5O3/c1-39-29(38)25-18-36(34-33-25)22-15-26(35(17-22)16-19-12-13-23(30)24(31)14-19)28(37)32-27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,22,26-27H,15-17H2,1H3,(H,32,37)/t22-,26+/m1/s1
• InChIKey: VZKNJNDCWCYDDK-GJZUVCINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.527644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.225378
• LogD (pH = 7.4): 4.7867365
• Log P: 4.801667
• Molar Refractivity: 152.047 cm^3
• Polarizability: 53.72221 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.22
• LOG S: -6.57
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8