(1S,6R)-9-(1,3-benzothiazole-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 599226
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: N1(C(=O)c2cc3scnc3cc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C15H15N3O2S/c19-14-6-10-2-3-11(7-16-14)18(10)15(20)9-1-4-12-13(5-9)21-8-17-12/h1,4-5,8,10-11H,2-3,6-7H2,(H,16,19)/t10-,11+/m1/s1
• InChIKey: LYHGBWGTEMSCQF-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(1,3-benzothiazole-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(1,3-benzothiazole-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(1,3-benzothiazol-6-ylcarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.73
• LOG S: -2.03
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.8969273
• LogD (pH = 7.4): 0.8969993
• Log P: 0.8970004
• Molar Refractivity: 78.4158 cm^3
• Polarizability: 31.11703 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.85698
• H Acceptors: 3
• H Donor: 1