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

• ChemBase ID: 364679
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: N12[C@@H]([C@](O)(CNCCNc3ncccc3C)CCC1)CCCC2
• Canonical SMILES: Cc1cccnc1NCCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N4O/c1-15-6-4-9-20-17(15)21-11-10-19-14-18(23)8-5-13-22-12-3-2-7-16(18)22/h4,6,9,16,19,23H,2-3,5,7-8,10-14H2,1H3,(H,20,21)/t16-,18-/m1/s1
• InChIKey: LCLRTWFQGITDQN-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839749
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.0917273
• LogD (pH = 7.4): -1.2364706
• Log P: 1.599836
• Molar Refractivity: 95.3984 cm^3
• Polarizability: 36.65111 Å^3
• Polar Surface Area: 60.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.47
• LOG S: -2.62
• Polar Surface Area: 60.42 Å^2
• Rotatable Bonds: 6