(1R,9aR)-1-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 600015
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: N12[C@@H]([C@](O)(CNCc3ncc(nc3)C)CCC1)CCCC2
• Canonical SMILES: Cc1cnc(cn1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H26N4O/c1-13-9-19-14(11-18-13)10-17-12-16(21)6-4-8-20-7-3-2-5-15(16)20/h9,11,15,17,21H,2-8,10,12H2,1H3/t15-,16-/m1/s1
• InChIKey: PNSHZOGYSWKVPY-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.327285
• LogD (pH = 7.4): -2.299119
• Log P: -0.06289919
• Molar Refractivity: 82.2859 cm^3
• Polarizability: 32.768948 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.68
• LOG S: -0.89
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4