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

• ChemBase ID: 496120
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N12[C@@H]([C@H](CCC(=O)NC[C@H](c3ccccc3)O)CCC1)CCCC2
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NC[C@H](c1ccccc1)O
• InChI: InChI=1S/C20H30N2O2/c23-19(17-7-2-1-3-8-17)15-21-20(24)12-11-16-9-6-14-22-13-5-4-10-18(16)22/h1-3,7-8,16,18-19,23H,4-6,9-15H2,(H,21,24)/t16-,18+,19+/m0/s1
• InChIKey: JLQOBEVCZCXIET-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0123906
• LogD (pH = 7.4): 0.19482902
• Log P: 2.3954089
• Molar Refractivity: 96.5753 cm^3
• Polarizability: 38.005203 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: 2.61
• LOG S: -3.84
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6