[(3S,3aS,6aR)-3-(1-ethyl-1H-pyrazol-4-yl)-1-(hydroxymethyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 579462
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: c1([C@@H]2[C@H]3[C@@H](C(N2)(CO)CO)CN(C3)C)cn(nc1)CC
• Canonical SMILES: OCC1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cnn(c1)CC
• InChI: InChI=1S/C14H24N4O2/c1-3-18-5-10(4-15-18)13-11-6-17(2)7-12(11)14(8-19,9-20)16-13/h4-5,11-13,16,19-20H,3,6-9H2,1-2H3/t11-,12+,13-/m1/s1
• InChIKey: WMPXRJQFLHDKCN-FRRDWIJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,3aS,6aR)-3-(1-ethyl-1H-pyrazol-4-yl)-1-(hydroxymethyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(3S,3aS,6aR)-3-(1-ethylpyrazol-4-yl)-1-(hydroxymethyl)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: [(3S*,3aS*,6aR*)-3-(1-ethyl-1H-pyrazol-4-yl)-5-methyloctahydropyrrolo[3,4-c]pyrrole-1,1-diyl]dimethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392528
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.0632124
• LogD (pH = 7.4): -3.6061556
• Log P: -1.4478155
• Molar Refractivity: 88.3821 cm^3
• Polarizability: 30.1549 Å^3
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.57
• LOG S: 0.25
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 4