[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(6-chloropyridin-3-yl)methyl]amine

• ChemBase ID: 642074
• Molecular Formular: C16H24ClN3
• Molecular Mass: 293.83486
• Monoisotopic Mass: 293.16587546
• SMILES: N12[C@@H]([C@H](CNCc3cnc(Cl)cc3)CCC1)CCCC2
• Canonical SMILES: Clc1ccc(cn1)CNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H24ClN3/c17-16-7-6-13(11-19-16)10-18-12-14-4-3-9-20-8-2-1-5-15(14)20/h6-7,11,14-15,18H,1-5,8-10,12H2/t14-,15+/m0/s1
• InChIKey: QAQPXANUEPPBBB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(6-chloropyridin-3-yl)methyl]amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(6-chloropyridin-3-yl)methyl]amine
• Synonyms: 1-(6-chloropyridin-3-yl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8938866
• LogD (pH = 7.4): -0.2982081
• Log P: 2.577241
• Molar Refractivity: 84.9977 cm^3
• Polarizability: 33.206604 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -2.24
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4