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

• ChemBase ID: 864505
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: [C@]12(CN(C(=O)c3c4nccnc4ccc3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C16H16N4O3/c21-14(11-2-1-3-12-13(11)19-5-4-18-12)20-7-10-6-17-8-16(10,9-20)15(22)23/h1-5,10,17H,6-9H2,(H,22,23)/t10-,16-/m0/s1
• InChIKey: CCJWGVTXTTXNQJ-QFYYESIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(quinoxaline-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(quinoxaline-5-carbonyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(quinoxalin-5-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.901784
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.001506
• LogD (pH = 7.4): -3.0006847
• Log P: -3.0006554
• Molar Refractivity: 80.6971 cm^3
• Polarizability: 32.37913 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.64
• LOG S: -1.39
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2