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

• ChemBase ID: 726793
• Molecular Formular: C20H22N2O6
• Molecular Mass: 386.39848
• Monoisotopic Mass: 386.14778643
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)C1=Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C20H22N2O6/c1-20(19(25)27-4)15-14(17(23)22(2)18(15)24)16(21-20)11-7-10-8-12(26-3)5-6-13(10)28-9-11/h5-8,14-16,21H,9H2,1-4H3/t14-,15-,16-,20-/m1/s1
• InChIKey: JONFDFQMOCHVMK-AXHMDWHKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792085
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.14147133
• LogD (pH = 7.4): 0.4224215
• Log P: 0.42749047
• Molar Refractivity: 98.6828 cm^3
• Polarizability: 38.751152 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.24
• LOG S: -3.07
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 4