(1S,6R)-9-(4-phenyl-1,3-thiazol-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 736246
• Molecular Formular: C16H17N3OS
• Molecular Mass: 299.39068
• Monoisotopic Mass: 299.10923318
• SMILES: c1(nc(cs1)c1ccccc1)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N3OS/c20-15-8-12-6-7-13(9-17-15)19(12)16-18-14(10-21-16)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,17,20)/t12-,13+/m1/s1
• InChIKey: QWVWCVVAGOYPDO-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(4-phenyl-1,3-thiazol-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(4-phenyl-1,3-thiazol-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(4-phenyl-1,3-thiazol-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.359153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9427795
• LogD (pH = 7.4): 2.9429421
• Log P: 2.9429443
• Molar Refractivity: 82.3478 cm^3
• Polarizability: 32.819042 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.74
• LOG S: -3.73
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2