4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-3-cyclohexyl-1H-pyrazole

• ChemBase ID: 597719
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H24N4O/c21-16(20-7-6-12-8-17-10-14(12)20)13-9-18-19-15(13)11-4-2-1-3-5-11/h9,11-12,14,17H,1-8,10H2,(H,18,19)/t12-,14+/m0/s1
• InChIKey: PSNMEYXYOQFZOP-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-3-cyclohexyl-1H-pyrazole
• IUPAC Traditional name: 4-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-3-cyclohexyl-1H-pyrazole
• Synonyms: (3aS,6aS)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.25135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8242381
• LogD (pH = 7.4): -1.438206
• Log P: 1.0763793
• Molar Refractivity: 82.3867 cm^3
• Polarizability: 31.338198 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -2.2
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2