methyl (1R,3S,3aR,6aS)-3-(3-ethoxy-2-hydroxyphenyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 407728
• Molecular Formular: C17H20N2O6
• Molecular Mass: 348.3505
• Monoisotopic Mass: 348.13213637
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1c(c(OCC)ccc1)O)C(=O)OC
• Canonical SMILES: CCOc1cccc(c1O)[C@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)C)C(=O)OC
• InChI: InChI=1S/C17H20N2O6/c1-4-25-9-7-5-6-8(14(9)20)12-10-11(13(18-12)17(23)24-3)16(22)19(2)15(10)21/h5-7,10-13,18,20H,4H2,1-3H3/t10-,11+,12-,13-/m1/s1
• InChIKey: GCDPBRFVCWHMOT-YVECIDJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-3-(3-ethoxy-2-hydroxyphenyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-3-(3-ethoxy-2-hydroxyphenyl)-5-methyl-4,6-dioxo-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-3-(3-ethoxy-2-hydroxyphenyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.145328
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.75674117
• LogD (pH = 7.4): 0.072215125
• Log P: 0.11455562
• Molar Refractivity: 86.1218 cm^3
• Polarizability: 34.085007 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.15
• LOG S: -3.18
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5