(1R,9aR)-1-[({[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 509349
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1(c(nnc1)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)CCc1ccccc1
• Canonical SMILES: O[C@@]1(CNCc2nncn2CCc2ccccc2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H31N5O/c27-21(11-6-13-25-12-5-4-9-19(21)25)16-22-15-20-24-23-17-26(20)14-10-18-7-2-1-3-8-18/h1-3,7-8,17,19,22,27H,4-6,9-16H2/t19-,21-/m1/s1
• InChIKey: ZOYMZIQJLNKPPB-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[({[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-[({[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}amino)methyl]-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-[({[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.838794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5200121
• LogD (pH = 7.4): -0.8337459
• Log P: 1.3906587
• Molar Refractivity: 109.2927 cm^3
• Polarizability: 41.85427 Å^3
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -2.04
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 7