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

• ChemBase ID: 533485
• Molecular Formular: C15H24N2O4
• Molecular Mass: 296.36206
• Monoisotopic Mass: 296.17360726
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C15H24N2O4/c1-21-6-5-16-7-12-8-17(13(18)11-3-2-4-11)10-15(12,9-16)14(19)20/h11-12H,2-10H2,1H3,(H,19,20)/t12-,15-/m0/s1
• InChIKey: UBCFQUZREMAQKT-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclobutanecarbonyl-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclobutanecarbonyl-5-(2-methoxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4308681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8813322
• LogD (pH = 7.4): -2.8826544
• Log P: -2.879362
• Molar Refractivity: 76.9726 cm^3
• Polarizability: 30.173428 Å^3
• Polar Surface Area: 70.08 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: 0.28
• LOG S: -2.91
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5