(3aS,6aS)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 629981
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1occc1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)Cc1ccco1)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c19-14-13-8-17(7-12-2-1-5-22-12)9-16(13,15(20)21)10-18(14)6-11-3-4-11/h1-2,5,11,13H,3-4,6-10H2,(H,20,21)/t13-,16-/m0/s1
• InChIKey: GUNLJLRKNRKHHY-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylmethyl)-5-(2-furylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5359523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.379276
• LogD (pH = 7.4): -2.3827136
• Log P: -2.3768191
• Molar Refractivity: 78.2764 cm^3
• Polarizability: 30.419323 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -2.52
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5