(1S,5R)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 640767
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: C1[C@@H]2C(=O)N[C@H](CN1Cc1nn3c(c1)CNCC3)CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H23N5O/c21-15-11-2-1-3-12(17-15)9-19(8-11)10-13-6-14-7-16-4-5-20(14)18-13/h6,11-12,16H,1-5,7-10H2,(H,17,21)/t11-,12+/m1/s1
• InChIKey: JXMMEPMVNTZSJY-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.520173
• LogD (pH = 7.4): -0.7848857
• Log P: -0.29063812
• Molar Refractivity: 91.3874 cm^3
• Polarizability: 31.23054 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.82
• LOG S: -1.07
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 2