(1R,9aR)-1-({[3-(2-methoxyphenyl)propyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 329416
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: N12[C@@H]([C@](O)(CNCCCc3c(OC)cccc3)CCC1)CCCC2
• Canonical SMILES: COc1ccccc1CCCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H32N2O2/c1-24-18-10-3-2-8-17(18)9-6-13-21-16-20(23)12-7-15-22-14-5-4-11-19(20)22/h2-3,8,10,19,21,23H,4-7,9,11-16H2,1H3/t19-,20-/m1/s1
• InChIKey: FTPWCFOLEKDFEF-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.840711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9552586
• LogD (pH = 7.4): -0.5780689
• Log P: 2.7351623
• Molar Refractivity: 98.3496 cm^3
• Polarizability: 38.93566 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -3.28
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7