5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 647975
• Molecular Formular: C18H27N3OS
• Molecular Mass: 333.49148
• Monoisotopic Mass: 333.1874835
• SMILES: c12c(sc(c1)C(=O)N)CCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: NC(=O)c1sc2c(c1)CN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H27N3OS/c19-18(22)17-10-14-12-20(9-6-16(14)23-17)11-13-4-3-8-21-7-2-1-5-15(13)21/h10,13,15H,1-9,11-12H2,(H2,19,22)/t13-,15+/m0/s1
• InChIKey: GEKOZJYUVAKJRI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8303885
• LogD (pH = 7.4): 0.111944854
• Log P: 2.289589
• Molar Refractivity: 95.7556 cm^3
• Polarizability: 36.55254 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.66
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3