(3aR,6aS)-5-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 770461
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(c(cc1C)OC)C(C)C)C(=O)O
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-11(2)14-6-13(12(3)5-16(14)25-4)7-21-8-15-17(22)20-9-19(15,10-21)18(23)24/h5-6,11,15H,7-10H2,1-4H3,(H,20,22)(H,23,24)/t15-,19+/m0/s1
• InChIKey: JBRKXLXUKOJFBR-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(5-isopropyl-4-methoxy-2-methylbenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.005724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84270316
• LogD (pH = 7.4): -0.844163
• Log P: -0.84198684
• Molar Refractivity: 94.742 cm^3
• Polarizability: 36.595516 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.89
• LOG S: -3.34
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5