methyl (1R,3S,3aR,6aS)-5-methyl-3-[3-(morpholin-4-ylmethyl)phenyl]-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 455141
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@H]2C(=O)OC)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H25N3O5/c1-22-18(24)14-15(19(22)25)17(20(26)27-2)21-16(14)13-5-3-4-12(10-13)11-23-6-8-28-9-7-23/h3-5,10,14-17,21H,6-9,11H2,1-2H3/t14-,15+,16-,17-/m1/s1
• InChIKey: JFRQILNDAXHIPC-YYIAUSFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.085797
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7124659
• LogD (pH = 7.4): -0.1717337
• Log P: -0.05811943
• Molar Refractivity: 100.5463 cm^3
• Polarizability: 39.755444 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.24
• LOG S: -3.54
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5