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

• ChemBase ID: 478823
• Molecular Formular: C19H22N2O7
• Molecular Mass: 390.38718
• Monoisotopic Mass: 390.14270105
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1c(ccc(c1)C)O
• Canonical SMILES: COC(=O)C[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(C)ccc1O)C(=O)OC
• InChI: InChI=1S/C19H22N2O7/c1-9-5-6-11(22)10(7-9)15-13-14(17(25)21(2)16(13)24)19(20-15,18(26)28-4)8-12(23)27-3/h5-7,13-15,20,22H,8H2,1-4H3/t13-,14-,15-,19-/m1/s1
• InChIKey: XPEPPVOXLSVDPT-DEXNDLTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.041431
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.025597237
• LogD (pH = 7.4): 0.34777692
• Log P: 0.36568835
• Molar Refractivity: 95.469 cm^3
• Polarizability: 37.812016 Å^3
• Polar Surface Area: 122.24 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: 0.5
• LOG S: -1.89
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 6