(3aS,6aS)-2-(oxan-4-yl)-5-(pyrimidin-5-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 404056
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1cncnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1cncnc1
• InChI: InChI=1S/C17H24N4O3/c22-16(23)17-10-20(7-13-5-18-12-19-6-13)8-14(17)9-21(11-17)15-1-3-24-4-2-15/h5-6,12,14-15H,1-4,7-11H2,(H,22,23)/t14-,17-/m0/s1
• InChIKey: OEKOQDQSYCSVED-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(oxan-4-yl)-5-(pyrimidin-5-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(oxan-4-yl)-5-(pyrimidin-5-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(pyrimidin-5-ylmethyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.271128
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.9391327
• LogD (pH = 7.4): -3.6419501
• Log P: -3.525913
• Molar Refractivity: 89.4101 cm^3
• Polarizability: 34.578686 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.98
• LOG S: -4.53
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4