2-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase ID: 780301
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N12[C@@H]([C@](O)(CNCC(=O)Nc3c(ccc(c3)C)OC)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C20H31N3O3/c1-15-7-8-17(26-2)16(12-15)22-19(24)13-21-14-20(25)9-5-11-23-10-4-3-6-18(20)23/h7-8,12,18,21,25H,3-6,9-11,13-14H2,1-2H3,(H,22,24)/t18-,20-/m1/s1
• InChIKey: ZXXNLKBYYYDROL-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC Traditional name: 2-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)-N-(2-methoxy-5-methylphenyl)acetamide
• Synonyms: 2-({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)-N-(2-methoxy-5-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.017379
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.799202
• LogD (pH = 7.4): -0.6576777
• Log P: 1.7031658
• Molar Refractivity: 103.7841 cm^3
• Polarizability: 40.121735 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.82
• LOG S: -3.39
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6