(2S)-2-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}-3-phenylpropanoic acid

• ChemBase ID: 415761
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N12[C@@H]([C@H](CCC(=O)N[C@H](C(=O)O)Cc3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N2O3/c24-20(22-18(21(25)26)15-16-7-2-1-3-8-16)12-11-17-9-6-14-23-13-5-4-10-19(17)23/h1-3,7-8,17-19H,4-6,9-15H2,(H,22,24)(H,25,26)/t17-,18-,19+/m0/s1
• InChIKey: LHRONHQMIGIICI-GBESFXJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}-3-phenylpropanoic acid
• Synonyms: N-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-L-phenylalanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.65313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2686187
• LogD (pH = 7.4): 0.2714782
• Log P: 0.2726986
• Molar Refractivity: 101.1977 cm^3
• Polarizability: 39.73869 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.19
• LOG S: -4.54
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7