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

• ChemBase ID: 392089
• Molecular Formular: C20H32N2O
• Molecular Mass: 316.48088
• Monoisotopic Mass: 316.25146365
• SMILES: N12[C@@H]([C@H](CN(CCCOc3ccccc3)C)CCC1)CCCC2
• Canonical SMILES: CN(C[C@@H]1CCCN2[C@@H]1CCCC2)CCCOc1ccccc1
• InChI: InChI=1S/C20H32N2O/c1-21(13-8-16-23-19-10-3-2-4-11-19)17-18-9-7-15-22-14-6-5-12-20(18)22/h2-4,10-11,18,20H,5-9,12-17H2,1H3/t18-,20+/m0/s1
• InChIKey: MGHFCTIRXBVKCR-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(3-phenoxypropyl)amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(3-phenoxypropyl)amine
• Synonyms: N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-3-phenoxy-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1451612
• LogD (pH = 7.4): 0.3081463
• Log P: 3.3332756
• Molar Refractivity: 97.3882 cm^3
• Polarizability: 38.422565 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.07
• LOG S: -3.98
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7