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

• ChemBase ID: 483391
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccccc1)[C@H](N[C@]2(C(=O)OC)C)c1c(ccs1)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1sccc1C
• InChI: InChI=1S/C20H20N2O4S/c1-11-9-10-27-16(11)15-13-14(20(2,21-15)19(25)26-3)18(24)22(17(13)23)12-7-5-4-6-8-12/h4-10,13-15,21H,1-3H3/t13-,14-,15+,20-/m1/s1
• InChIKey: NNLVYZKQJAJWIH-GXNBUGAJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.941223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2284222
• LogD (pH = 7.4): 2.7240064
• Log P: 2.7360113
• Molar Refractivity: 99.3511 cm^3
• Polarizability: 39.044807 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.76
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4