2-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-3,5-dimethoxybenzoic acid

• ChemBase ID: 839741
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C[C@@H]2[C@H](C1)CN(C2)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1C[C@@H]2[C@H](C1)CN(C2)C
• InChI: InChI=1S/C17H24N2O4/c1-18-6-11-8-19(9-12(11)7-18)10-15-14(17(20)21)4-13(22-2)5-16(15)23-3/h4-5,11-12H,6-10H2,1-3H3,(H,20,21)/t11-,12+
• InChIKey: NHZVTTBEIFNMQC-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-{[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-3,5-dimethoxybenzoic acid
• Synonyms: 3,5-dimethoxy-2-{[(3aR*,6aS*)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.72263
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.406318
• LogD (pH = 7.4): -2.0460439
• Log P: -1.9459863
• Molar Refractivity: 88.3928 cm^3
• Polarizability: 34.026432 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -2.83
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5