(1R,9aR)-1-[({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 531048
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(nc(cs1)CCNC[C@]1([C@@H]2N(CCC1)CCCC2)O)c1cnccc1
• Canonical SMILES: O[C@@]1(CNCCc2csc(n2)c2cccnc2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H28N4OS/c25-20(8-4-12-24-11-2-1-6-18(20)24)15-22-10-7-17-14-26-19(23-17)16-5-3-9-21-13-16/h3,5,9,13-14,18,22,25H,1-2,4,6-8,10-12,15H2/t18-,20-/m1/s1
• InChIKey: CUAUKSBTMIYUEE-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-[({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-({[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]amino}methyl)octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.610107
• LogD (pH = 7.4): -1.0014354
• Log P: 1.9439788
• Molar Refractivity: 114.8607 cm^3
• Polarizability: 41.714813 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -2.49
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6