(3aS,6aS)-2-(3-fluoro-2-methoxybenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 864369
• Molecular Formular: C15H17FN2O4
• Molecular Mass: 308.3048832
• Monoisotopic Mass: 308.11723525
• SMILES: [C@]12(CN(C(=O)c3c(c(F)ccc3)OC)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: COc1c(F)cccc1C(=O)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C15H17FN2O4/c1-22-12-10(3-2-4-11(12)16)13(19)18-6-9-5-17-7-15(9,8-18)14(20)21/h2-4,9,17H,5-8H2,1H3,(H,20,21)/t9-,15-/m0/s1
• InChIKey: IPBDDLPQTLHQQF-VFZGTOFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(3-fluoro-2-methoxybenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(3-fluoro-2-methoxybenzoyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(3-fluoro-2-methoxybenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8979652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.342299
• LogD (pH = 7.4): -2.3414865
• Log P: -2.3414571
• Molar Refractivity: 75.9843 cm^3
• Polarizability: 28.961666 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.87
• LOG S: -2.02
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3