(3aS,6aS)-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 479577
• Molecular Formular: C13H15F3N4O3
• Molecular Mass: 332.2784096
• Monoisotopic Mass: 332.10962502
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1C[C@@]2([C@H](C1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C13H15F3N4O3/c1-19-8(2-9(18-19)13(14,15)16)10(21)20-4-7-3-17-5-12(7,6-20)11(22)23/h2,7,17H,3-6H2,1H3,(H,22,23)/t7-,12-/m0/s1
• InChIKey: SBDBGEHXYAEOSU-MADCSZMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.993115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.715989
• LogD (pH = 7.4): -2.7149591
• Log P: -2.7149339
• Molar Refractivity: 83.6873 cm^3
• Polarizability: 26.722485 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.58
• LOG S: -1.58
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2