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

• ChemBase ID: 729911
• Molecular Formular: C17H20N2O7
• Molecular Mass: 364.3499
• Monoisotopic Mass: 364.12705099
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@]1(C(=O)OC)CCC(=O)OC)c1cocc1
• Canonical SMILES: COC(=O)[C@]1(CCC(=O)OC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cocc1
• InChI: InChI=1S/C17H20N2O7/c1-19-14(21)11-12(15(19)22)17(16(23)25-3,6-4-10(20)24-2)18-13(11)9-5-7-26-8-9/h5,7-8,11-13,18H,4,6H2,1-3H3/t11-,12-,13-,17-/m1/s1
• InChIKey: GFEUYZNQVHYAJN-HPTBWKMGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5213352
• LogD (pH = 7.4): -0.41677123
• Log P: -0.415261
• Molar Refractivity: 85.7153 cm^3
• Polarizability: 34.21053 Å^3
• Polar Surface Area: 115.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.33
• LOG S: -2.89
• Polar Surface Area: 115.15 Å^2
• Rotatable Bonds: 7