(3aR,6aR)-2-[(2,4-difluorophenyl)methyl]-5-(1H-imidazol-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 409846
• Molecular Formular: C18H20F2N4O2
• Molecular Mass: 362.3738064
• Monoisotopic Mass: 362.15543234
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(cc(cc1)F)F)CN(C2)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@H]2[C@@](C1)(CN(C2)Cc1c[nH]cn1)C(=O)O
• InChI: InChI=1S/C18H20F2N4O2/c19-14-2-1-12(16(20)3-14)5-23-6-13-7-24(8-15-4-21-11-22-15)10-18(13,9-23)17(25)26/h1-4,11,13H,5-10H2,(H,21,22)(H,25,26)/t13-,18-/m1/s1
• InChIKey: PVHHHQSAXOGSMY-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(2,4-difluorophenyl)methyl]-5-(1H-imidazol-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(2,4-difluorophenyl)methyl]-5-(1H-imidazol-4-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2,4-difluorobenzyl)-5-(1H-imidazol-4-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4103642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5218601
• LogD (pH = 7.4): -1.6153817
• Log P: -1.6155326
• Molar Refractivity: 91.7483 cm^3
• Polarizability: 34.840973 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -4.71
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5