(1R,9aR)-1-(3-benzyl-1H-1,2,4-triazol-5-yl)-octahydro-1H-quinolizine

• ChemBase ID: 368794
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H24N4/c1-2-7-14(8-3-1)13-17-19-18(21-20-17)15-9-6-12-22-11-5-4-10-16(15)22/h1-3,7-8,15-16H,4-6,9-13H2,(H,19,20,21)/t15-,16-/m1/s1
• InChIKey: LGDXNAMKIDHZNP-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-(3-benzyl-1H-1,2,4-triazol-5-yl)-octahydro-1H-quinolizine
• IUPAC Traditional name: (1R,9aR)-1-(5-benzyl-2H-1,2,4-triazol-3-yl)-octahydro-1H-quinolizine
• Synonyms: (1R,9aR)-1-(3-benzyl-1H-1,2,4-triazol-5-yl)octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.533758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4025562
• LogD (pH = 7.4): 2.0996861
• Log P: 3.2137606
• Molar Refractivity: 90.091 cm^3
• Polarizability: 34.17837 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -2.8
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3