(3aS,6aS)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 654817
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: [C@@]12([C@H](CN(C(=O)c3oc(cc3)c3ccc(cc3)OC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C20H22N2O5/c1-21-9-14-10-22(12-20(14,11-21)19(24)25)18(23)17-8-7-16(27-17)13-3-5-15(26-2)6-4-13/h3-8,14H,9-12H2,1-2H3,(H,24,25)/t14-,20-/m0/s1
• InChIKey: JBOCQPGDGXJZTQ-XOBRGWDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[5-(4-methoxyphenyl)-2-furoyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4953752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7348882
• LogD (pH = 7.4): -1.7360678
• Log P: -1.732595
• Molar Refractivity: 98.4672 cm^3
• Polarizability: 38.827644 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -3.62
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4