(4aS,8aR)-2-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-decahydroisoquinoline

• ChemBase ID: 678815
• Molecular Formular: C23H34N4OS
• Molecular Mass: 414.60726
• Monoisotopic Mass: 414.24533273
• SMILES: c1(c(n2c(n1)scc2)CN1C[C@H]2[C@H](CC1)CCCC2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CC[C@H]3[C@H](C1)CCCC3)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C23H34N4OS/c28-22(26-11-6-2-1-3-7-12-26)21-20(27-14-15-29-23(27)24-21)17-25-13-10-18-8-4-5-9-19(18)16-25/h14-15,18-19H,1-13,16-17H2/t18-,19-/m0/s1
• InChIKey: PNGVEPVJQNXCBJ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4944988
• LogD (pH = 7.4): 3.2630923
• Log P: 4.0057645
• Molar Refractivity: 130.3384 cm^3
• Polarizability: 45.458187 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.54
• LOG S: -4.13
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3