3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](benzyl)amino}propanamide

• ChemBase ID: 396841
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N12[C@@H]([C@H](CN(CCC(=O)N)Cc3ccccc3)CCC1)CCCC2
• Canonical SMILES: NC(=O)CCN(Cc1ccccc1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31N3O/c21-20(24)11-14-22(15-17-7-2-1-3-8-17)16-18-9-6-13-23-12-5-4-10-19(18)23/h1-3,7-8,18-19H,4-6,9-16H2,(H2,21,24)/t18-,19+/m0/s1
• InChIKey: PQLSKZCTCMQOOC-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](benzyl)amino}propanamide
• IUPAC Traditional name: 3-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](benzyl)amino}propanamide
• Synonyms: 3-{benzyl[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.659498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1276312
• LogD (pH = 7.4): -0.6237889
• Log P: 2.261793
• Molar Refractivity: 99.1894 cm^3
• Polarizability: 38.93034 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.84
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 7