(1R,9aR)-1-({[(1-methyl-5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 700224
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(nc(cc1c1ccccc1)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)C
• Canonical SMILES: Cn1nc(cc1c1ccccc1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N4O/c1-24-19(17-8-3-2-4-9-17)14-18(23-24)15-22-16-21(26)11-7-13-25-12-6-5-10-20(21)25/h2-4,8-9,14,20,22,26H,5-7,10-13,15-16H2,1H3/t20-,21-/m1/s1
• InChIKey: COBZPCRLVMVEEB-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-({[(1-methyl-5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-({[(1-methyl-5-phenylpyrazol-3-yl)methyl]amino}methyl)-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-({[(1-methyl-5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2154887
• LogD (pH = 7.4): -0.027500581
• Log P: 2.236162
• Molar Refractivity: 115.9253 cm^3
• Polarizability: 42.3482 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -3.21
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 5