(3aS,6aS)-2-[(prop-2-en-1-yl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 369201
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: [C@]12(CN(C(=O)NCC=C)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: C=CCNC(=O)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C11H17N3O3/c1-2-3-13-10(17)14-5-8-4-12-6-11(8,7-14)9(15)16/h2,8,12H,1,3-7H2,(H,13,17)(H,15,16)/t8-,11-/m0/s1
• InChIKey: PRCICGWSNHUSKN-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(prop-2-en-1-yl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(prop-2-en-1-yl)carbamoyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(allylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4518619
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5624263
• LogD (pH = 7.4): -3.5593321
• Log P: -3.5593472
• Molar Refractivity: 61.3703 cm^3
• Polarizability: 23.744663 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.49
• LOG S: -0.98
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3