3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide

• ChemBase ID: 666696
• Molecular Formular: C18H29N3OS2
• Molecular Mass: 367.57236
• Monoisotopic Mass: 367.17520456
• SMILES: n1c(csc1CSC)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N3OS2/c1-23-13-18-20-15(12-24-18)11-19-17(22)8-7-14-5-4-10-21-9-3-2-6-16(14)21/h12,14,16H,2-11,13H2,1H3,(H,19,22)/t14-,16+/m0/s1
• InChIKey: OJINJUAVQUPOSK-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• Synonyms: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.329638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90520144
• LogD (pH = 7.4): 0.3020674
• Log P: 2.5026479
• Molar Refractivity: 102.2199 cm^3
• Polarizability: 40.06621 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.17
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7