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

• ChemBase ID: 526105
• Molecular Formular: C16H31N3O
• Molecular Mass: 281.43684
• Monoisotopic Mass: 281.24671263
• SMILES: N12[C@@H]([C@](O)(CNCCN3CCCC3)CCC1)CCCC2
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CNCCN1CCCC1
• InChI: InChI=1S/C16H31N3O/c20-16(14-17-8-13-18-9-3-4-10-18)7-5-12-19-11-2-1-6-15(16)19/h15,17,20H,1-14H2/t15-,16-/m1/s1
• InChIKey: GWRBBTPHNHAQLV-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.6765103
• LogD (pH = 7.4): -2.6513777
• Log P: 0.85957247
• Molar Refractivity: 83.4779 cm^3
• Polarizability: 33.217846 Å^3
• Polar Surface Area: 38.74 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: 1.85
• LOG S: -1.83
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 5