(3aS,6aS)-2-(2-hydroxyethyl)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 320526
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(cc3c(c1)OCO3)OC)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cc2OCOc2cc1OC)C(=O)O
• InChI: InChI=1S/C18H24N2O6/c1-24-14-5-16-15(25-11-26-16)4-12(14)6-20-8-13-7-19(2-3-21)9-18(13,10-20)17(22)23/h4-5,13,21H,2-3,6-11H2,1H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: AKKTUVXNALZJEM-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-hydroxyethyl)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-hydroxyethyl)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(2-hydroxyethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0643866
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.1508875
• LogD (pH = 7.4): -2.89278
• Log P: -2.8180811
• Molar Refractivity: 92.7927 cm^3
• Polarizability: 36.528255 Å^3
• Polar Surface Area: 91.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.19
• LOG S: -4.94
• Polar Surface Area: 91.7 Å^2
• Rotatable Bonds: 6