3-(4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase ID: 360591
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(c2c(C#N)nccn2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H28N6O/c20-14-16-18(22-7-6-21-16)25-12-10-23(11-13-25)15-19(26)5-3-9-24-8-2-1-4-17(19)24/h6-7,17,26H,1-5,8-13,15H2/t17-,19-/m1/s1
• InChIKey: HGXSJBUYMGYCAR-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.830362
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.260156
• LogD (pH = 7.4): -1.2075071
• Log P: 0.9574774
• Molar Refractivity: 101.1104 cm^3
• Polarizability: 38.788845 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -1.62
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 3