3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}propanamide

• ChemBase ID: 681299
• Molecular Formular: C18H30N4OS
• Molecular Mass: 350.522
• Monoisotopic Mass: 350.2140326
• SMILES: c1(n(c(cn1)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N4OS/c1-21-15(13-20-18(21)24-2)12-19-17(23)9-8-14-6-5-11-22-10-4-3-7-16(14)22/h13-14,16H,3-12H2,1-2H3,(H,19,23)/t14-,16+/m0/s1
• InChIKey: KURGGBXHYFTTBM-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}propanamide
• Synonyms: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1391474
• LogD (pH = 7.4): 0.161477
• Log P: 2.363418
• Molar Refractivity: 100.574 cm^3
• Polarizability: 39.02443 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.47
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6