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

• ChemBase ID: 573918
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: [C@@]12([C@H](CN(C1)C(=O)OCC(C)C)CN(C2)c1ncccn1)C(=O)O
• Canonical SMILES: CC(COC(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O)C
• InChI: InChI=1S/C16H22N4O4/c1-11(2)8-24-15(23)20-7-12-6-19(14-17-4-3-5-18-14)9-16(12,10-20)13(21)22/h3-5,11-12H,6-10H2,1-2H3,(H,21,22)/t12-,16-/m0/s1
• InChIKey: HECVXKNJXFVGML-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(2-methylpropoxy)carbonyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(2-methylpropoxy)carbonyl]-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(isobutoxycarbonyl)-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0226035
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.46128756
• LogD (pH = 7.4): -2.0482116
• Log P: 0.7130241
• Molar Refractivity: 86.4055 cm^3
• Polarizability: 32.841503 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -3.21
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5