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

• ChemBase ID: 381088
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1(C(=O)c2cc3scnc3cc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)scn2)C1CCC1
• InChI: InChI=1S/C20H23N3O2S/c24-19(14-2-1-3-14)22-9-13-4-6-16(11-22)23(10-13)20(25)15-5-7-17-18(8-15)26-12-21-17/h5,7-8,12-14,16H,1-4,6,9-11H2/t13-,16+/m0/s1
• InChIKey: VEIOGZMDWBIISE-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2798545
• LogD (pH = 7.4): 2.2799282
• Log P: 2.2799292
• Molar Refractivity: 100.1434 cm^3
• Polarizability: 39.5836 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.26
• LOG S: -2.97
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2