(3S,4S)-1-({5-[(2E)-2-methylbut-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 634319
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: n12c(cc(n1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)CN(C/C(=C/C)/C)CC2
• Canonical SMILES: C/C=C(/CN1CCn2c(C1)cc(n2)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)\C
• InChI: InChI=1S/C20H33N5O2/c1-3-16(2)11-22-4-5-25-18(13-22)10-17(21-25)12-23-14-19(20(26)15-23)24-6-8-27-9-7-24/h3,10,19-20,26H,4-9,11-15H2,1-2H3/b16-3+/t19-,20-/m0/s1
• InChIKey: NGJGKLVOKDMAIS-HRSJXZEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-({5-[(2E)-2-methylbut-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-({5-[(2E)-2-methylbut-2-en-1-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-({5-[(2E)-2-methyl-2-buten-1-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.063564
• LogD (pH = 7.4): 0.007859658
• Log P: 0.53314483
• Molar Refractivity: 119.3086 cm^3
• Polarizability: 41.820454 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.78
• LOG S: -0.26
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 5