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

• ChemBase ID: 620238
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1ncccc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-2-18-10-15(14(20)21)9-17(8-12(15)13(18)19)7-11-5-3-4-6-16-11/h3-6,12H,2,7-10H2,1H3,(H,20,21)/t12-,15-/m0/s1
• InChIKey: FGZBEMCHDCRBGH-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.115451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.993911
• LogD (pH = 7.4): -3.0351481
• Log P: -2.9941487
• Molar Refractivity: 76.013 cm^3
• Polarizability: 29.666925 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.27
• LOG S: -1.55
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4