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

• ChemBase ID: 631093
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N12[C@@H]([C@](O)(CNCCCOc3cnccc3)CCC1)CCCC2
• Canonical SMILES: O[C@@]1(CNCCCOc2cccnc2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N3O2/c22-18(8-4-12-21-11-2-1-7-17(18)21)15-20-10-5-13-23-16-6-3-9-19-14-16/h3,6,9,14,17,20,22H,1-2,4-5,7-8,10-13,15H2/t17-,18-/m1/s1
• InChIKey: OIBUYDHVUMUWMA-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.840534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.829499
• LogD (pH = 7.4): -2.3446279
• Log P: 0.9214674
• Molar Refractivity: 91.1785 cm^3
• Polarizability: 36.262573 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.17
• LOG S: -2.38
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 7