(2S,4S)-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 655300
• Molecular Formular: C22H27F2N3O2
• Molecular Mass: 403.4654864
• Monoisotopic Mass: 403.20713356
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(F)cccc1F)Cc1ccccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1c(F)cccc1F
• InChI: InChI=1S/C22H27F2N3O2/c1-29-11-10-25-22(28)21-12-17(15-27(21)14-16-6-3-2-4-7-16)26-13-18-19(23)8-5-9-20(18)24/h2-9,17,21,26H,10-15H2,1H3,(H,25,28)/t17-,21-/m0/s1
• InChIKey: DQCMSDDKUJICPV-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-4-[(2,6-difluorobenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.206789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14458142
• LogD (pH = 7.4): 1.9240203
• Log P: 2.5680156
• Molar Refractivity: 108.5294 cm^3
• Polarizability: 41.88685 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -2.7
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8