(1S,9aR)-1-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-octahydro-1H-quinolizine

• ChemBase ID: 658142
• Molecular Formular: C17H27N5S
• Molecular Mass: 333.49478
• Monoisotopic Mass: 333.19871689
• SMILES: n12c(sc(n1)CC[C@H]1[C@@H]3N(CCC1)CCCC3)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H27N5S/c1-2-6-15-18-19-17-22(15)20-16(23-17)10-9-13-7-5-12-21-11-4-3-8-14(13)21/h13-14H,2-12H2,1H3/t13-,14+/m0/s1
• InChIKey: FFXBAEWEVHKPFZ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-[2-(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.01882581
• LogD (pH = 7.4): 1.487202
• Log P: 3.3213625
• Molar Refractivity: 116.5722 cm^3
• Polarizability: 35.925186 Å^3
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.75
• LOG S: -3.83
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 5