(3aR,6aS)-5-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase ID: 668683
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C2)C(=O)Cc1c(=O)[nH]c(nc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C15H18N4O4/c1-7-9(13(21)17-8(2)16-7)4-12(20)19-5-10-11(6-19)15(23)18(3)14(10)22/h10-11H,4-6H2,1-3H3,(H,16,17,21)/t10-,11+
• InChIKey: LWCOZHAIWNCUQL-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC Traditional name: (3aR,6aS)-5-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• Synonyms: (3aR*,6aS*)-5-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3550174
• LogD (pH = 7.4): -2.360748
• Log P: -2.3549354
• Molar Refractivity: 80.7618 cm^3
• Polarizability: 30.491377 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -2.05
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 2