(1S,6R)-9-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 321432
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)n2c(nc1C)scc2
• Canonical SMILES: Cc1nc2n(c1C(=O)N1[C@H]3CCNC[C@@H]1CC3)ccs2
• InChI: InChI=1S/C14H18N4OS/c1-9-12(17-6-7-20-14(17)16-9)13(19)18-10-2-3-11(18)8-15-5-4-10/h6-7,10-11,15H,2-5,8H2,1H3/t10-,11+/m1/s1
• InChIKey: JIAXUBFXZQPCJU-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7358952
• LogD (pH = 7.4): -1.137577
• Log P: 0.19197744
• Molar Refractivity: 89.3554 cm^3
• Polarizability: 29.575096 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.6
• LOG S: -1.83
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 1