(3aS,6aS)-2-cyclopropanecarbonyl-5-(5-methoxyfuran-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 818757
• Molecular Formular: C17H20N2O6
• Molecular Mass: 348.3505
• Monoisotopic Mass: 348.13213637
• SMILES: [C@]12([C@H](CN(C(=O)c3oc(cc3)OC)C2)CN(C1)C(=O)C1CC1)C(=O)O
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H20N2O6/c1-24-13-5-4-12(25-13)15(21)19-7-11-6-18(14(20)10-2-3-10)8-17(11,9-19)16(22)23/h4-5,10-11H,2-3,6-9H2,1H3,(H,22,23)/t11-,17-/m0/s1
• InChIKey: ZGILXWBHWRVWBP-GTNSWQLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclopropanecarbonyl-5-(5-methoxyfuran-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclopropanecarbonyl-5-(5-methoxyfuran-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylcarbonyl)-5-(5-methoxy-2-furoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0180664
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9654933
• LogD (pH = 7.4): -3.6219602
• Log P: -0.47333768
• Molar Refractivity: 84.3772 cm^3
• Polarizability: 32.554424 Å^3
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.77
• LOG S: -2.4
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 4