3-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(2-methoxyphenyl)propanamide

• ChemBase ID: 657567
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N12[C@@H]([C@](O)(CNCCC(=O)Nc3c(OC)cccc3)CCC1)CCCC2
• Canonical SMILES: COc1ccccc1NC(=O)CCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31N3O3/c1-26-17-8-3-2-7-16(17)22-19(24)10-12-21-15-20(25)11-6-14-23-13-5-4-9-18(20)23/h2-3,7-8,18,21,25H,4-6,9-15H2,1H3,(H,22,24)/t18-,20-/m1/s1
• InChIKey: MBELZLHREQYHIF-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)-N-(2-methoxyphenyl)propanamide
• Synonyms: 3-({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)-N-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.436667
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.1143174
• LogD (pH = 7.4): -1.5195091
• Log P: 1.4267572
• Molar Refractivity: 103.4423 cm^3
• Polarizability: 40.199223 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.63
• LOG S: -3.23
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7