(3aS,6aS)-2-[(3-fluorophenyl)methyl]-5-(oxane-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 840581
• Molecular Formular: C20H25FN2O4
• Molecular Mass: 376.4219032
• Monoisotopic Mass: 376.17983551
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCOCC1)CN(C2)Cc1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C20H25FN2O4/c21-17-3-1-2-14(8-17)9-22-10-16-11-23(13-20(16,12-22)19(25)26)18(24)15-4-6-27-7-5-15/h1-3,8,15-16H,4-7,9-13H2,(H,25,26)/t16-,20-/m0/s1
• InChIKey: XHTUMFKNIRKBJB-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(3-fluorophenyl)methyl]-5-(oxane-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(3-fluorophenyl)methyl]-5-(oxane-4-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(3-fluorobenzyl)-5-(tetrahydro-2H-pyran-4-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3780992
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7677364
• LogD (pH = 7.4): -1.77995
• Log P: -1.7663015
• Molar Refractivity: 97.5086 cm^3
• Polarizability: 37.59566 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -3.06
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4