methyl (3aS,6aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase ID: 565206
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: [C@]12(CN(c3nc(ncc3CC)C)C[C@@H]1CNC2)C(=O)OC
• Canonical SMILES: COC(=O)[C@@]12CNC[C@H]2CN(C1)c1nc(C)ncc1CC
• InChI: InChI=1S/C15H22N4O2/c1-4-11-5-17-10(2)18-13(11)19-7-12-6-16-8-15(12,9-19)14(20)21-3/h5,12,16H,4,6-9H2,1-3H3/t12-,15-/m0/s1
• InChIKey: OXAIAZCYSLKUKI-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3aS,6aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• IUPAC Traditional name: methyl (3aS,6aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• Synonyms: methyl (3aS*,6aS*)-2-(5-ethyl-2-methylpyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8227324
• LogD (pH = 7.4): -1.2281761
• Log P: 1.3253255
• Molar Refractivity: 80.875 cm^3
• Polarizability: 30.629663 Å^3
• Polar Surface Area: 67.35 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: 2.27
• LOG S: -2.25
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4