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

• ChemBase ID: 452813
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N12[C@@H]([C@](O)(CNCCOc3ccccc3)CCC1)CCCC2
• Canonical SMILES: O[C@@]1(CNCCOc2ccccc2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H28N2O2/c21-18(10-6-13-20-12-5-4-9-17(18)20)15-19-11-14-22-16-7-2-1-3-8-16/h1-3,7-8,17,19,21H,4-6,9-15H2/t17-,18-/m1/s1
• InChIKey: RFSUAYQWUXMNLD-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2053268
• LogD (pH = 7.4): -0.64497036
• Log P: 2.07918
• Molar Refractivity: 88.47 cm^3
• Polarizability: 35.325527 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -2.81
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6