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

• ChemBase ID: 508820
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@@]2([C@H](C1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H18N4O3/c19-12(11-9-2-1-3-10(9)16-17-11)18-5-8-4-15-6-14(8,7-18)13(20)21/h8,15H,1-7H2,(H,16,17)(H,20,21)/t8-,14-/m0/s1
• InChIKey: FBIVRIYSTYKTGO-RTHLEPHNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.002306
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8657606
• LogD (pH = 7.4): -2.8647058
• Log P: -2.8646812
• Molar Refractivity: 75.5328 cm^3
• Polarizability: 28.196478 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.79
• LOG S: -1.1
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 2