5-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)thiophene-2-carboxylic acid

• ChemBase ID: 599619
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: c1(sc(cc1)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)O
• Canonical SMILES: O=C(NCc1ccc(s1)C(=O)O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H26N2O3S/c21-17(19-12-14-7-8-16(24-14)18(22)23)9-6-13-4-3-11-20-10-2-1-5-15(13)20/h7-8,13,15H,1-6,9-12H2,(H,19,21)(H,22,23)/t13-,15+/m0/s1
• InChIKey: ULKJHKIPOXPMDJ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)thiophene-2-carboxylic acid
• Synonyms: 5-[({3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}amino)methyl]-2-thiophenecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.33597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0045819776
• LogD (pH = 7.4): -0.0043158466
• Log P: -0.0029604034
• Molar Refractivity: 94.543 cm^3
• Polarizability: 36.575047 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -3.9
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6