(3aR,6aS)-5-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 768589
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: [C@]12([C@@H](CN(C(=O)c3n(nc(c3)CCC)C)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)C
• InChI: InChI=1S/C15H20N4O4/c1-3-4-9-5-11(18(2)17-9)13(21)19-6-10-12(20)16-7-15(10,8-19)14(22)23/h5,10H,3-4,6-8H2,1-2H3,(H,16,20)(H,22,23)/t10-,15+/m0/s1
• InChIKey: ORSXQHZAVSWRAL-ZUZCIYMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(2-methyl-5-propylpyrazole-3-carbonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.637336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6008623
• LogD (pH = 7.4): -4.064439
• Log P: -0.85360914
• Molar Refractivity: 91.9762 cm^3
• Polarizability: 30.496466 Å^3
• Polar Surface Area: 104.53 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: -1.98
• LOG S: -1.16
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4