(1R,9aR)-1-({[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 585196
• Molecular Formular: C15H27N5OS
• Molecular Mass: 325.47278
• Monoisotopic Mass: 325.19363151
• SMILES: s1c(nnc1CCCNC[C@]1([C@@H]2N(CCC1)CCCC2)O)N
• Canonical SMILES: Nc1nnc(s1)CCCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H27N5OS/c16-14-19-18-13(22-14)6-3-8-17-11-15(21)7-4-10-20-9-2-1-5-12(15)20/h12,17,21H,1-11H2,(H2,16,19)/t12-,15-/m1/s1
• InChIKey: IRMWIURNOROBIB-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-({[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-({[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}methyl)-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-({[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}methyl)octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814058
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.2754006
• LogD (pH = 7.4): -2.8306377
• Log P: 0.38881412
• Molar Refractivity: 90.8167 cm^3
• Polarizability: 34.469666 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.45
• LOG S: -0.95
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6