(3aR,6aS)-5-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 824293
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(n(nc1C)C(C)C)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1c(C)nn(c1C)C(C)C)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-9(2)20-11(4)12(10(3)18-20)5-19-6-13-14(21)17-7-16(13,8-19)15(22)23/h9,13H,5-8H2,1-4H3,(H,17,21)(H,22,23)/t13-,16+/m0/s1
• InChIKey: UWLWOXBYTCJGIP-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1120198
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.911509
• LogD (pH = 7.4): -2.9151826
• Log P: -2.9105835
• Molar Refractivity: 96.8588 cm^3
• Polarizability: 32.680054 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -2.78
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4