methyl (2S)-2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 651333
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N12[C@@H]([C@H](CN[C@H](C(=O)OC)Cc3ccc(cc3)O)CCC1)CCCC2
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H30N2O3/c1-25-20(24)18(13-15-7-9-17(23)10-8-15)21-14-16-5-4-12-22-11-3-2-6-19(16)22/h7-10,16,18-19,21,23H,2-6,11-14H2,1H3/t16-,18-,19+/m0/s1
• InChIKey: AVHBHVOJHHXEIG-YTQUADARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl (2S)-2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3-(4-hydroxyphenyl)propanoate
• Synonyms: methyl (2S)-3-(4-hydroxyphenyl)-2-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.744392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8795699
• LogD (pH = 7.4): 0.8285945
• Log P: 2.159427
• Molar Refractivity: 98.6234 cm^3
• Polarizability: 39.072704 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -2.1
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7