(1S,9aR)-1-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase ID: 489821
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H30N4O/c1-2-9-20-18(7-1)22-21(26-20)25-14-12-23(13-15-25)16-17-6-5-11-24-10-4-3-8-19(17)24/h1-2,7,9,17,19H,3-6,8,10-16H2/t17-,19+/m0/s1
• InChIKey: XLGXWVRFOZBZIJ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8769379
• LogD (pH = 7.4): 1.1126639
• Log P: 3.3983757
• Molar Refractivity: 104.6576 cm^3
• Polarizability: 41.629417 Å^3
• Polar Surface Area: 35.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -3.14
• Polar Surface Area: 35.75 Å^2
• Rotatable Bonds: 3