(3aR,6aS)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 496075
• Molecular Formular: C16H18N2O6
• Molecular Mass: 334.32392
• Monoisotopic Mass: 334.11648631
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc2c(c(c1)OC)OCO2)C(=O)O
• Canonical SMILES: COc1cc(CN2C[C@@H]3[C@](C2)(CNC3=O)C(=O)O)cc2c1OCO2
• InChI: InChI=1S/C16H18N2O6/c1-22-11-2-9(3-12-13(11)24-8-23-12)4-18-5-10-14(19)17-6-16(10,7-18)15(20)21/h2-3,10H,4-8H2,1H3,(H,17,19)(H,20,21)/t10-,16+/m0/s1
• InChIKey: BAUQSBXQDPYSHJ-MGPLVRAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 2
• Log P: 0.2
• LOG S: -3.12

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.4527764
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.9769566
• LogD (pH = 7.4): -2.9971845
• Log P: -2.9773204
• Molar Refractivity: 81.2769 cm^3
• Polarizability: 31.96851 Å^3
• Polar Surface Area: 97.33 Å^2