methyl (1R,3S,3aR,6aS)-3-(2-chloro-4-hydroxyphenyl)-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 649094
• Molecular Formular: C17H19ClN2O5
• Molecular Mass: 366.79616
• Monoisotopic Mass: 366.0982494
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1c(cc(cc1)O)Cl
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1Cl)O
• InChI: InChI=1S/C17H19ClN2O5/c1-4-17(16(24)25-3)12-11(14(22)20(2)15(12)23)13(19-17)9-6-5-8(21)7-10(9)18/h5-7,11-13,19,21H,4H2,1-3H3/t11-,12-,13-,17-/m1/s1
• InChIKey: MOROHWCRXAGDHB-HPTBWKMGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.753022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1769345
• LogD (pH = 7.4): 1.4506537
• Log P: 1.4747518
• Molar Refractivity: 88.9521 cm^3
• Polarizability: 35.297615 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.88
• LOG S: -2.9
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4