3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]propanamide

• ChemBase ID: 793161
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N12[C@@H]([C@H](CCC(=O)N[C@H]([C@H](c3ccccc3)O)CO)CCC1)CCCC2
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)NC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H32N2O3/c24-15-18(21(26)17-7-2-1-3-8-17)22-20(25)12-11-16-9-6-14-23-13-5-4-10-19(16)23/h1-3,7-8,16,18-19,21,24,26H,4-6,9-15H2,(H,22,25)/t16-,18-,19+,21-/m0/s1
• InChIKey: AAUCASRZVZJRIY-ROPHOZQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]propanamide
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]propanamide
• Synonyms: N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.403724
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.642725
• LogD (pH = 7.4): -0.4355034
• Log P: 1.7650739
• Molar Refractivity: 102.5378 cm^3
• Polarizability: 40.462227 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.48
• LOG S: -3.95
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7