(3aS,6aS)-5-(1-benzofuran-5-ylmethyl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 839301
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1cc2c(occ2)cc1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)Cc1ccc2c(c1)cco2)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c23-18-16-10-21(8-14-3-4-17-15(7-14)5-6-26-17)11-20(16,19(24)25)12-22(18)9-13-1-2-13/h3-7,13,16H,1-2,8-12H2,(H,24,25)/t16-,20-/m0/s1
• InChIKey: VQIVCTNAPCCRPQ-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(1-benzofuran-5-ylmethyl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-(1-benzofuran-5-ylmethyl)-2-(cyclopropylmethyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-5-(1-benzofuran-5-ylmethyl)-2-(cyclopropylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7699294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2833664
• LogD (pH = 7.4): -1.2807405
• Log P: -1.2784729
• Molar Refractivity: 94.7266 cm^3
• Polarizability: 37.86266 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -3.99
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5