1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 566248
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c1(c(nn(c1C)CCC(=O)N1[C@H]2[C@@H](CC1)CNC2)C)C(=O)C
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H24N4O2/c1-10-16(12(3)21)11(2)20(18-10)7-5-15(22)19-6-4-13-8-17-9-14(13)19/h13-14,17H,4-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: IEOHQYDOHIFKLY-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propan-1-one
• Synonyms: 1-(1-{3-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9999785
• LogD (pH = 7.4): -3.6139233
• Log P: -0.7653204
• Molar Refractivity: 95.4808 cm^3
• Polarizability: 32.27242 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.327122

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -1.75
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4