2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 455715
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H21N3OS/c19-15(14-17-12-3-1-2-4-13(12)20-14)18-10-5-6-11(18)9-16-8-7-10/h10-11,16H,1-9H2/t10-,11+/m1/s1
• InChIKey: MBAVMNFOBLRSOS-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1114918
• LogD (pH = 7.4): 0.48602876
• Log P: 1.8155485
• Molar Refractivity: 79.1141 cm^3
• Polarizability: 30.413755 Å^3
• Polar Surface Area: 45.23 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: 1.24
• LOG S: -2.39
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1