2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 742897
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: N1(C(=O)Cc2n3c(=NCC3)sc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cc1csc2=NCCn12
• InChI: InChI=1S/C18H22N6OS/c25-16(8-15-12-26-18-21-6-7-23(15)18)24-10-13-2-3-14(24)11-22(9-13)17-19-4-1-5-20-17/h1,4-5,12-14H,2-3,6-11H2/t13-,14+/m0/s1
• InChIKey: OVVXHFBYBAOYHG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.01966119
• LogD (pH = 7.4): 0.63636696
• Log P: 0.6542367
• Molar Refractivity: 103.6614 cm^3
• Polarizability: 38.48978 Å^3
• Polar Surface Area: 64.93 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: 1.29
• LOG S: -3.0
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 3