methyl (1R,3S,3aR,6aS)-1-(2-methoxy-2-oxoethyl)-5-methyl-3-(4-methyl-1H-imidazol-5-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 721661
• Molecular Formular: C16H20N4O6
• Molecular Mass: 364.3532
• Monoisotopic Mass: 364.13828438
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1c(nc[nH]1)C
• Canonical SMILES: COC(=O)[C@]1(CC(=O)OC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1[nH]cnc1C
• InChI: InChI=1S/C16H20N4O6/c1-7-11(18-6-17-7)12-9-10(14(23)20(2)13(9)22)16(19-12,15(24)26-4)5-8(21)25-3/h6,9-10,12,19H,5H2,1-4H3,(H,17,18)/t9-,10-,12+,16-/m1/s1
• InChIKey: PQVSIIWUTCCVJU-CDGODJOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-1-(2-methoxy-2-oxoethyl)-5-methyl-3-(4-methyl-1H-imidazol-5-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-1-(2-methoxy-2-oxoethyl)-5-methyl-3-(5-methyl-3H-imidazol-4-yl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-1-(2-methoxy-2-oxoethyl)-5-methyl-3-(4-methyl-1H-imidazol-5-yl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.833315
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6658614
• LogD (pH = 7.4): -1.9529102
• Log P: -1.9112664
• Molar Refractivity: 85.8707 cm^3
• Polarizability: 34.09521 Å^3
• Polar Surface Area: 130.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -1.24
• LOG S: -2.11
• Polar Surface Area: 130.69 Å^2
• Rotatable Bonds: 6