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

• ChemBase ID: 522037
• Molecular Formular: C14H16N2O6
• Molecular Mass: 308.28664
• Monoisotopic Mass: 308.10083624
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1cocc1)(C(=O)OC)CO
• Canonical SMILES: COC(=O)[C@]1(CO)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cocc1
• InChI: InChI=1S/C14H16N2O6/c1-16-11(18)8-9(12(16)19)14(6-17,13(20)21-2)15-10(8)7-3-4-22-5-7/h3-5,8-10,15,17H,6H2,1-2H3/t8-,9-,10-,14-/m1/s1
• InChIKey: HSPHPNJBNWXBHW-NZHONMPCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3501331
• LogD (pH = 7.4): -1.2562529
• Log P: -1.2549143
• Molar Refractivity: 71.6995 cm^3
• Polarizability: 28.534645 Å^3
• Polar Surface Area: 109.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.01
• LOG S: -1.9
• Polar Surface Area: 109.08 Å^2
• Rotatable Bonds: 4