N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methylbenzamide

• ChemBase ID: 189610
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: C(=O)(NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H26N2O/c1-14-7-2-3-9-16(14)18(21)19-13-15-8-6-12-20-11-5-4-10-17(15)20/h2-3,7,9,15,17H,4-6,8,10-13H2,1H3,(H,19,21)/t15-,17+/m0/s1
• InChIKey: BSPTUJWADWOYRC-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methylbenzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methylbenzamide

Database IDs

• PubChem SID: 164245520
• PubChem CID: 11874047

CALCULATED PROPERTIES

• Acid pKa: 15.329859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37003508
• LogD (pH = 7.4): 0.95796865
• Log P: 3.0000803
• Molar Refractivity: 87.0568 cm^3
• Polarizability: 33.41882 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds