(1R,9aR)-1-{[3-(thiophen-2-yl)-1H-pyrazol-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 551989
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: n1c(ccn1C[C@]1([C@@H]2N(CCC1)CCCC2)O)c1sccc1
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)Cn1ccc(n1)c1cccs1
• InChI: InChI=1S/C17H23N3OS/c21-17(8-4-10-19-9-2-1-6-16(17)19)13-20-11-7-14(18-20)15-5-3-12-22-15/h3,5,7,11-12,16,21H,1-2,4,6,8-10,13H2/t16-,17-/m1/s1
• InChIKey: QFCFKKKWHJPWAN-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[3-(thiophen-2-yl)-1H-pyrazol-1-yl]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-{[3-(thiophen-2-yl)pyrazol-1-yl]methyl}-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-{[3-(2-thienyl)-1H-pyrazol-1-yl]methyl}octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5561268
• LogD (pH = 7.4): 0.69581187
• Log P: 2.8393385
• Molar Refractivity: 99.8399 cm^3
• Polarizability: 35.77607 Å^3
• Polar Surface Area: 41.29 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: 3.28
• LOG S: -3.31
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3