N-(3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}propyl)pyridin-3-amine

• ChemBase ID: 482904
• Molecular Formular: C18H30N4
• Molecular Mass: 302.4576
• Monoisotopic Mass: 302.24704698
• SMILES: N12[C@@H]([C@H](CNCCCNc3cnccc3)CCC1)CCCC2
• Canonical SMILES: C(NC[C@@H]1CCCN2[C@@H]1CCCC2)CCNc1cccnc1
• InChI: InChI=1S/C18H30N4/c1-2-12-22-13-4-6-16(18(22)8-1)14-19-10-5-11-21-17-7-3-9-20-15-17/h3,7,9,15-16,18-19,21H,1-2,4-6,8,10-14H2/t16-,18+/m0/s1
• InChIKey: MARWNKYJWBYGOO-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}propyl)pyridin-3-amine
• IUPAC Traditional name: N-(3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}propyl)pyridin-3-amine
• Synonyms: N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-N'-pyridin-3-ylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5580344
• LogD (pH = 7.4): -2.187167
• Log P: 1.3630047
• Molar Refractivity: 93.6672 cm^3
• Polarizability: 36.12866 Å^3
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -2.52
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 7