(3aR,6aS)-1-oxo-5-[(2-phenylpyrimidin-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 835346
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cnc(nc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cnc(nc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H18N4O3/c23-16-14-9-22(11-18(14,10-21-16)17(24)25)8-12-6-19-15(20-7-12)13-4-2-1-3-5-13/h1-7,14H,8-11H2,(H,21,23)(H,24,25)/t14-,18+/m0/s1
• InChIKey: YJVLJKFEPNDZBT-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-1-oxo-5-[(2-phenylpyrimidin-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-1-oxo-5-[(2-phenylpyrimidin-5-yl)methyl]-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-1-oxo-5-[(2-phenylpyrimidin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9419804
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1155868
• LogD (pH = 7.4): -2.124417
• Log P: -2.1152008
• Molar Refractivity: 101.1222 cm^3
• Polarizability: 35.34397 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.27
• LOG S: -3.21
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4