N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 563980
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: N12[C@@H]([C@H](CNC(=O)c3cc(CCC(O)(C)C)ccc3)CCC1)CCCC2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)12-11-17-7-5-8-18(15-17)21(25)23-16-19-9-6-14-24-13-4-3-10-20(19)24/h5,7-8,15,19-20,26H,3-4,6,9-14,16H2,1-2H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: ODILYJWVEBOFNY-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21844612
• LogD (pH = 7.4): 1.1147875
• Log P: 3.1496909
• Molar Refractivity: 107.2445 cm^3
• Polarizability: 41.39743 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.23
• LOG S: -4.57
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6