(1R,9aR)-1-({[4-(azepan-1-yl)butyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 686076
• Molecular Formular: C20H39N3O
• Molecular Mass: 337.54316
• Monoisotopic Mass: 337.30931288
• SMILES: N12[C@@H]([C@](O)(CNCCCCN3CCCCCC3)CCC1)CCCC2
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CNCCCCN1CCCCCC1
• InChI: InChI=1S/C20H39N3O/c24-20(11-9-17-23-16-7-3-10-19(20)23)18-21-12-4-8-15-22-13-5-1-2-6-14-22/h19,21,24H,1-18H2/t19-,20-/m1/s1
• InChIKey: CTZANZXHEFDHHX-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.842087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.7980976
• LogD (pH = 7.4): -3.7040439
• Log P: 2.3260322
• Molar Refractivity: 102.1899 cm^3
• Polarizability: 40.59638 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -3.24
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 7