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

• ChemBase ID: 528058
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)c1ccccc1)CCSC
• Canonical SMILES: CSCC[C@H]1N[C@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C(=O)OC)c1ccccc1
• InChI: InChI=1S/C18H22N2O4S/c1-20-15(21)13-12(9-10-25-3)19-18(17(23)24-2,14(13)16(20)22)11-7-5-4-6-8-11/h4-8,12-14,19H,9-10H2,1-3H3/t12-,13+,14-,18-/m1/s1
• InChIKey: PXTURXOGDNLUFX-KYZVSKTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61369383
• LogD (pH = 7.4): 1.282359
• Log P: 1.3031785
• Molar Refractivity: 94.7311 cm^3
• Polarizability: 37.623905 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -3.19
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6