methyl (1S,3S,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-3-(5-methylfuran-2-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 696197
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1oc(cc1)C)(C(=O)OC)CO
• Canonical SMILES: COC(=O)[C@]1(CO)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1ccc(o1)C
• InChI: InChI=1S/C21H22N2O6/c1-12-8-9-14(29-12)17-15-16(21(11-24,22-17)20(27)28-2)19(26)23(18(15)25)10-13-6-4-3-5-7-13/h3-9,15-17,22,24H,10-11H2,1-2H3/t15-,16-,17-,21-/m1/s1
• InChIKey: JUBBVXNTYMGTRN-BZLDKRAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,3S,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-3-(5-methylfuran-2-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1S,3S,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-3-(5-methylfuran-2-yl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1S*,3S*,3aR*,6aS*)-5-benzyl-1-(hydroxymethyl)-3-(5-methyl-2-furyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 109.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.826849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.55552226
• LogD (pH = 7.4): 0.5886815
• Log P: 0.5891213
• Molar Refractivity: 101.3393 cm^3
• Polarizability: 39.775047 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 109.08 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 2
• Log P: 1.29
• LOG S: -3.21