(2S)-3-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propane-1,2-diol

• ChemBase ID: 378058
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: n12c(cc(n1)CN1C[C@H]3[C@@H](C1)CC=CC3)CN(CC2)C[C@H](O)CO
• Canonical SMILES: OC[C@H](CN1CCn2c(C1)cc(n2)CN1C[C@@H]2[C@H](C1)CC=CC2)O
• InChI: InChI=1S/C18H28N4O2/c23-13-18(24)12-20-5-6-22-17(11-20)7-16(19-22)10-21-8-14-3-1-2-4-15(14)9-21/h1-2,7,14-15,18,23-24H,3-6,8-13H2/t14-,15+,18-/m0/s1
• InChIKey: WNWPVFUJEITDDF-DAYGRLMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propane-1,2-diol
• IUPAC Traditional name: (2S)-3-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propane-1,2-diol
• Synonyms: (2S)-3-[2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-1,2-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.996944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3808374
• LogD (pH = 7.4): -1.1270382
• Log P: -0.0073565855
• Molar Refractivity: 106.6885 cm^3
• Polarizability: 36.539543 Å^3
• Polar Surface Area: 64.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.31
• LOG S: -0.35
• Polar Surface Area: 64.76 Å^2
• Rotatable Bonds: 5