methyl 3-{[(3aR,6aS)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]amino}-4-methoxybenzoate

• ChemBase ID: 406649
• Molecular Formular: C17H19N3O6
• Molecular Mass: 361.34926
• Monoisotopic Mass: 361.12738534
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)Nc1cc(C(=O)OC)ccc1OC)C2
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)OC
• InChI: InChI=1S/C17H19N3O6/c1-19-14(21)10-7-20(8-11(10)15(19)22)17(24)18-12-6-9(16(23)26-3)4-5-13(12)25-2/h4-6,10-11H,7-8H2,1-3H3,(H,18,24)/t10-,11+
• InChIKey: YBJIIVRVWIBDRF-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(3aR,6aS)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]amino}-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-[(3aR,6aS)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonylamino]-4-methoxybenzoate
• Synonyms: methyl 4-methoxy-3-({[(3aR*,6aS*)-5-methyl-4,6-dioxohexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.672539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.037642915
• LogD (pH = 7.4): -0.037664667
• Log P: -0.037642635
• Molar Refractivity: 91.2335 cm^3
• Polarizability: 34.31863 Å^3
• Polar Surface Area: 105.25 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: 0.49
• LOG S: -2.25
• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 4