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

• ChemBase ID: 455633
• Molecular Formular: C18H22N2O6S
• Molecular Mass: 394.44208
• Monoisotopic Mass: 394.11985743
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1sc(c(c1)C)C
• Canonical SMILES: COC(=O)C[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(c(s1)C)C)C(=O)OC
• InChI: InChI=1S/C18H22N2O6S/c1-8-6-10(27-9(8)2)14-12-13(16(23)20(3)15(12)22)18(19-14,17(24)26-5)7-11(21)25-4/h6,12-14,19H,7H2,1-5H3/t12-,13-,14-,18-/m1/s1
• InChIKey: LDNUBWCMAKJBHW-UHQDVWGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.420937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1073
• LogD (pH = 7.4): 1.2262474
• Log P: 1.2279959
• Molar Refractivity: 95.4343 cm^3
• Polarizability: 37.65062 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.31
• LOG S: -3.19
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 6