N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 396253
• Molecular Formular: C23H36N2O2
• Molecular Mass: 372.54414
• Monoisotopic Mass: 372.2776784
• SMILES: N12[C@@H]([C@H](CCNC(=O)c3cc(CCC(O)(C)C)ccc3)CCC1)CCCC2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H36N2O2/c1-23(2,27)13-11-18-7-5-8-20(17-18)22(26)24-14-12-19-9-6-16-25-15-4-3-10-21(19)25/h5,7-8,17,19,21,27H,3-4,6,9-16H2,1-2H3,(H,24,26)/t19-,21+/m0/s1
• InChIKey: JMCATDYIIPSSAN-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-{2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Log P: 3.5527027
• Molar Refractivity: 111.9443 cm^3
• Polarizability: 43.24111 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.889058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.098772526
• LogD (pH = 7.4): 1.0576521

供应商提供(Chembridge)

• Log P: 3.63
• LOG S: -5.02
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2