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

• ChemBase ID: 678092
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cc(c2occc2)ccc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H20N2O5/c1-20(19(25)26-3)15-14(17(23)22(2)18(15)24)16(21-20)12-7-4-6-11(10-12)13-8-5-9-27-13/h4-10,14-16,21H,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: UIGIWJZPAMCWTQ-AXHMDWHKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7160751
• LogD (pH = 7.4): 1.3410015
• Log P: 1.3592222
• Molar Refractivity: 95.1695 cm^3
• Polarizability: 38.680508 Å^3
• Polar Surface Area: 88.85 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: 2.28
• LOG S: -3.83
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4