(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 616574
• Molecular Formular: C20H24F2N2O3
• Molecular Mass: 378.4129664
• Monoisotopic Mass: 378.17549908
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1cc(c(cc1)F)F)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O3/c21-16-5-4-14(6-17(16)22)7-18(25)24-10-15-9-23(8-13-2-1-3-13)11-20(15,12-24)19(26)27/h4-6,13,15H,1-3,7-12H2,(H,26,27)/t15-,20-/m1/s1
• InChIKey: ATVYQSHLEWFHLP-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2076707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71380323
• LogD (pH = 7.4): -0.71241146
• Log P: -0.7121909
• Molar Refractivity: 95.6266 cm^3
• Polarizability: 36.605614 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.34
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5