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

• ChemBase ID: 314534
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: c1(N2CCN(C[C@H]3[C@@H]4N(CCC3)CCCC4)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H28N6/c20-14-17-19(22-7-6-21-17)25-12-10-23(11-13-25)15-16-4-3-9-24-8-2-1-5-18(16)24/h6-7,16,18H,1-5,8-13,15H2/t16-,18+/m0/s1
• InChIKey: VFJRTKLUTXFPKM-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• Synonyms: 3-{4-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]piperazin-1-yl}pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.1558785
• LogD (pH = 7.4): -0.31007516
• Log P: 1.7685653
• Molar Refractivity: 99.8685 cm^3
• Polarizability: 38.164215 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.77
• LOG S: -1.6
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 3