(1R,9aR)-1-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 822952
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: n1c(noc1C)CN1CCN(C[C@]2([C@@H]3N(CCC2)CCCC3)O)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H31N5O2/c1-15-19-17(20-25-15)13-21-9-11-22(12-10-21)14-18(24)6-4-8-23-7-3-2-5-16(18)23/h16,24H,2-14H2,1H3/t16-,18-/m1/s1
• InChIKey: UZXOIVFXDLJWBP-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83037
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.888108
• LogD (pH = 7.4): -1.5594251
• Log P: 0.637231
• Molar Refractivity: 98.4427 cm^3
• Polarizability: 37.84608 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.13
• LOG S: -1.71
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 4