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

• ChemBase ID: 497932
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: [C@@]12([C@H](CN(C(=O)c3oc(cc3)CN(C)C)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O)C
• InChI: InChI=1S/C16H23N3O4/c1-17(2)8-12-4-5-13(23-12)14(20)19-7-11-6-18(3)9-16(11,10-19)15(21)22/h4-5,11H,6-10H2,1-3H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: MHISDEFAJDBBIV-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1914494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.3221354
• LogD (pH = 7.4): -3.6648545
• Log P: -3.4254081
• Molar Refractivity: 85.4105 cm^3
• Polarizability: 32.46034 Å^3
• Polar Surface Area: 77.23 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: -1.5
• LOG S: -1.57
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 4