N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 335140
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c12nc(c(nc1non2)NC[C@H]1[C@@H]2N(CCC1)CCCC2)N1CCCC1
• Canonical SMILES: C1C[C@@H](CNc2nc3nonc3nc2N2CCCC2)[C@@H]2N(C1)CCCC2
• InChI: InChI=1S/C18H27N7O/c1-2-8-24-11-5-6-13(14(24)7-1)12-19-17-18(25-9-3-4-10-25)21-16-15(20-17)22-26-23-16/h13-14H,1-12H2,(H,19,20,22)/t13-,14+/m0/s1
• InChIKey: WWSQJIRMIKKTFX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.10334
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1919767
• LogD (pH = 7.4): 0.19753681
• Log P: 2.152564
• Molar Refractivity: 105.7395 cm^3
• Polarizability: 37.294262 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.68
• LOG S: -3.5
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 4