(3aR,6aR)-2-benzyl-5-(oxane-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 390837
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CCOCC1)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccccc1)C(=O)O)C1CCOCC1
• InChI: InChI=1S/C20H26N2O4/c23-18(16-6-8-26-9-7-16)22-12-17-11-21(10-15-4-2-1-3-5-15)13-20(17,14-22)19(24)25/h1-5,16-17H,6-14H2,(H,24,25)/t17-,20-/m1/s1
• InChIKey: VSCOPPSAODFDCF-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-benzyl-5-(oxane-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-benzyl-5-(oxane-4-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-benzyl-5-(tetrahydro-2H-pyran-4-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.423744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9136345
• LogD (pH = 7.4): -1.9135597
• Log P: -1.9116583
• Molar Refractivity: 97.2922 cm^3
• Polarizability: 37.879047 Å^3
• Polar Surface Area: 70.08 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: 1.25
• LOG S: -2.88
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4