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

• ChemBase ID: 595551
• Molecular Formular: C18H17N3O4S
• Molecular Mass: 371.41028
• Monoisotopic Mass: 371.09397704
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1nc(cs1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N3O4S/c1-21-16(22)11-12(17(21)23)14(18(24)25-2)20-13(11)15-19-10(8-26-15)9-6-4-3-5-7-9/h3-8,11-14,20H,1-2H3/t11-,12+,13+,14-/m1/s1
• InChIKey: CPLVFQGGLIHTLI-ZOBORPQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-(4-phenyl-1,3-thiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-(4-phenyl-1,3-thiazol-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-5-methyl-4,6-dioxo-3-(4-phenyl-1,3-thiazol-2-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0916554
• LogD (pH = 7.4): 1.1356181
• Log P: 1.1362084
• Molar Refractivity: 92.3038 cm^3
• Polarizability: 37.771442 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.93
• LOG S: -2.7
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4