methyl (1R,3S,3aR,6aS)-1-ethyl-3-[4-(1H-imidazol-1-yl)phenyl]-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 446150
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1ccc(n2cncc2)cc1
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H22N4O4/c1-4-20(19(27)28-3)15-14(17(25)23(2)18(15)26)16(22-20)12-5-7-13(8-6-12)24-10-9-21-11-24/h5-11,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: CPQSJOAZYWLHEL-AXHMDWHKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 39.803738 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.710161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34958532
• LogD (pH = 7.4): 0.8758191
• Log P: 0.937437
• Molar Refractivity: 110.1148 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 1.28
• LOG S: -3.08