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

• ChemBase ID: 406773
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: N12[C@@H]([C@](O)(CNCCCNc3cnccc3)CCC1)CCCC2
• Canonical SMILES: O[C@@]1(CNCCCNc2cccnc2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N4O/c23-18(8-4-13-22-12-2-1-7-17(18)22)15-20-10-5-11-21-16-6-3-9-19-14-16/h3,6,9,14,17,20-21,23H,1-2,4-5,7-8,10-13,15H2/t17-,18-/m1/s1
• InChIKey: FDSGIGDPCNKYGF-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.840734
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.4515686
• LogD (pH = 7.4): -2.7760658
• Log P: 0.5519168
• Molar Refractivity: 94.9091 cm^3
• Polarizability: 36.72885 Å^3
• Polar Surface Area: 60.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.31
• LOG S: -2.49
• Polar Surface Area: 60.42 Å^2
• Rotatable Bonds: 7