(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 820828
• Molecular Formular: C28H29F2N3O3
• Molecular Mass: 493.5449664
• Monoisotopic Mass: 493.21769824
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(F)cccc1F)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1c(F)cccc1F)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29F2N3O3/c29-23-7-4-8-24(30)22(23)15-32-21-14-25(33(17-21)16-20-5-2-1-3-6-20)28(34)31-12-11-19-9-10-26-27(13-19)36-18-35-26/h1-10,13,21,25,32H,11-12,14-18H2,(H,31,34)/t21-,25-/m0/s1
• InChIKey: DOZOGNGXZATYOM-OFVILXPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[(2,6-difluorobenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.141165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8026264
• LogD (pH = 7.4): 3.5987122
• Log P: 4.251359
• Molar Refractivity: 132.6204 cm^3
• Polarizability: 51.403957 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.68
• LOG S: -4.2
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9