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

• ChemBase ID: 405395
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: [C@@]12([C@H](CN(C1)Cc1cocc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1cocc1)C(=O)O
• InChI: InChI=1S/C13H18N2O3/c1-14-5-11-6-15(4-10-2-3-18-7-10)9-13(11,8-14)12(16)17/h2-3,7,11H,4-6,8-9H2,1H3,(H,16,17)/t11-,13-/m0/s1
• InChIKey: XETCVFOULGOZKD-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8535297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.3262296
• LogD (pH = 7.4): -2.726525
• Log P: -2.4574387
• Molar Refractivity: 66.7837 cm^3
• Polarizability: 25.896988 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -3.81
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3