(3aS,6aS)-2-(dimethylcarbamoyl)-5-[3-(4-fluorophenoxy)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 402716
• Molecular Formular: C19H26FN3O4
• Molecular Mass: 379.4258432
• Monoisotopic Mass: 379.19073455
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)CCCOc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C19H26FN3O4/c1-21(2)18(26)23-11-14-10-22(12-19(14,13-23)17(24)25)8-3-9-27-16-6-4-15(20)5-7-16/h4-7,14H,3,8-13H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: AGYLLPNIADXIIG-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[3-(4-fluorophenoxy)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[3-(4-fluorophenoxy)propyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[3-(4-fluorophenoxy)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1799395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0976443
• LogD (pH = 7.4): -2.0991623
• Log P: -2.0965574
• Molar Refractivity: 98.033 cm^3
• Polarizability: 37.62502 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -4.05
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6