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

• ChemBase ID: 739582
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)CC)c1cc(sc1)C(=O)C
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1csc(c1)C(=O)C)(CC)C(=O)OC
• InChI: InChI=1S/C18H22N2O5S/c1-5-18(17(24)25-4)13-12(15(22)20(6-2)16(13)23)14(19-18)10-7-11(9(3)21)26-8-10/h7-8,12-14,19H,5-6H2,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: PWHREZWDZBHAAD-UHQDVWGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-3-(5-acetylthiophen-3-yl)-1,5-diethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-3-(5-acetylthiophen-3-yl)-1,5-diethyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-3-(5-acetyl-3-thienyl)-1,5-diethyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.676211
• LogD (pH = 7.4): 0.9955494
• Log P: 1.0016093
• Molar Refractivity: 94.2077 cm^3
• Polarizability: 37.056232 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.28
• LOG S: -3.05
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6