2-[(1R,3S,3aS,6aR)-3-(5-tert-butyl-1H-pyrazol-3-yl)-1-(hydroxymethyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol

• ChemBase ID: 603872
• Molecular Formular: C17H30N4O2
• Molecular Mass: 322.4457
• Monoisotopic Mass: 322.23687622
• SMILES: [C@H]12[C@@H](c3n[nH]c(c3)C(C)(C)C)N[C@@]([C@H]1CN(C2)C)(CCO)CO
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H30N4O2/c1-16(2,3)14-7-13(19-20-14)15-11-8-21(4)9-12(11)17(10-23,18-15)5-6-22/h7,11-12,15,18,22-23H,5-6,8-10H2,1-4H3,(H,19,20)/t11-,12+,15+,17+/m1/s1
• InChIKey: KBCSRURMQKISDM-LMMLAZSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S,3aS,6aR)-3-(5-tert-butyl-1H-pyrazol-3-yl)-1-(hydroxymethyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(1R,3S,3aS,6aR)-3-(5-tert-butyl-1H-pyrazol-3-yl)-1-(hydroxymethyl)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• Synonyms: 2-[(1R*,3S*,3aS*,6aR*)-3-(5-tert-butyl-1H-pyrazol-3-yl)-1-(hydroxymethyl)-5-methyloctahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81172
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.7541857
• LogD (pH = 7.4): -2.213361
• Log P: -0.16962135
• Molar Refractivity: 91.3792 cm^3
• Polarizability: 35.67192 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.21
• LOG S: -0.72
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 5