methyl (1R,3S,3aR,6aS)-3-(4-hydroxy-3,5-dimethylphenyl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 473835
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cc(c(c(c1)C)O)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C18H22N2O5/c1-8-6-10(7-9(2)14(8)21)13-11-12(16(23)20(4)15(11)22)18(3,19-13)17(24)25-5/h6-7,11-13,19,21H,1-5H3/t11-,12-,13-,18-/m1/s1
• InChIKey: WXLPTZLTUMQLKX-JJFYZRJRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.205525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7404104
• LogD (pH = 7.4): 1.3565805
• Log P: 1.3750275
• Molar Refractivity: 89.7057 cm^3
• Polarizability: 35.049397 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.24
• LOG S: -2.2
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3