6-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole

• ChemBase ID: 625799
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: N1(C(=O)c2cc3scnc3cc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H19N5OS/c25-19(14-2-4-16-17(7-14)26-12-22-16)24-10-13-1-3-15(24)11-23(9-13)18-8-20-5-6-21-18/h2,4-8,12-13,15H,1,3,9-11H2/t13-,15+/m0/s1
• InChIKey: JDLKNIBRHKICEQ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole
• Synonyms: 6-{[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8787203
• LogD (pH = 7.4): 1.8789005
• Log P: 1.8789028
• Molar Refractivity: 100.3702 cm^3
• Polarizability: 38.836643 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.81
• LOG S: -2.56
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2