(3aR,6aS)-5-(2,1-benzoxazole-3-carbonyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 352041
• Molecular Formular: C17H17N3O5
• Molecular Mass: 343.33398
• Monoisotopic Mass: 343.11682066
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C(=O)c2c3c(no2)cccc3)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1onc2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H17N3O5/c1-2-19-8-17(16(23)24)9-20(7-11(17)14(19)21)15(22)13-10-5-3-4-6-12(10)18-25-13/h3-6,11H,2,7-9H2,1H3,(H,23,24)/t11-,17+/m0/s1
• InChIKey: YKIASLDHQSEITP-APPDUMDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(2,1-benzoxazole-3-carbonyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(2,1-benzoxazole-3-carbonyl)-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(2,1-benzisoxazol-3-ylcarbonyl)-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3847785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2603953
• LogD (pH = 7.4): -3.0144398
• Log P: -0.11474905
• Molar Refractivity: 86.4189 cm^3
• Polarizability: 33.602818 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.36
• LOG S: -2.71
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3