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

• ChemBase ID: 823210
• 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)C)c1c(Cn2nccc2)cccc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H22N4O4/c1-20(19(27)28-3)15-14(17(25)23(2)18(15)26)16(22-20)13-8-5-4-7-12(13)11-24-10-6-9-21-24/h4-10,14-16,22H,11H2,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: CPBKILGYGRXCDQ-AXHMDWHKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15726298
• LogD (pH = 7.4): 0.785671
• Log P: 0.8040833
• Molar Refractivity: 111.1584 cm^3
• Polarizability: 39.060627 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -2.71
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5