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

• ChemBase ID: 498664
• Molecular Formular: C19H19FN4O5
• Molecular Mass: 402.3763632
• Monoisotopic Mass: 402.13394795
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@]1(C(=O)OC)Cc1nc[nH]c1)c1c(c(F)ccc1)O
• Canonical SMILES: COC(=O)[C@]1(Cc2c[nH]cn2)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(c1O)F
• InChI: InChI=1S/C19H19FN4O5/c1-24-16(26)12-13(17(24)27)19(18(28)29-2,6-9-7-21-8-22-9)23-14(12)10-4-3-5-11(20)15(10)25/h3-5,7-8,12-14,23,25H,6H2,1-2H3,(H,21,22)/t12-,13-,14-,19-/m1/s1
• InChIKey: KZWZOZDKCVGGBS-QGDIXAPHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.700219
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4668553
• LogD (pH = 7.4): -0.23023884
• Log P: -0.22620271
• Molar Refractivity: 96.8357 cm^3
• Polarizability: 37.715717 Å^3
• Polar Surface Area: 124.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.45
• LOG S: -2.48
• Polar Surface Area: 124.62 Å^2
• Rotatable Bonds: 5