(3aR,6aR)-2-(2-hydroxyethyl)-5-(5-phenyl-1,2-oxazole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 498943
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: [C@]12([C@@H](CN(C(=O)c3noc(c3)c3ccccc3)C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1noc(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c23-7-6-21-9-14-10-22(12-19(14,11-21)18(25)26)17(24)15-8-16(27-20-15)13-4-2-1-3-5-13/h1-5,8,14,23H,6-7,9-12H2,(H,25,26)/t14-,19-/m1/s1
• InChIKey: RQKQSHJAKWESEH-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-hydroxyethyl)-5-(5-phenyl-1,2-oxazole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-hydroxyethyl)-5-(5-phenyl-1,2-oxazole-3-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-hydroxyethyl)-5-[(5-phenylisoxazol-3-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.5760758
• LogD (pH = 7.4): -2.5806084
• Log P: -2.5743716
• Molar Refractivity: 96.9754 cm^3
• Polarizability: 37.92315 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.3906512
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.19
• LOG S: -3.06
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7