(1S,5R)-3-cyclobutanecarbonyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 417294
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C3CCC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C1CCC1
• InChI: InChI=1S/C16H21N3O2S/c20-15(11-2-1-3-11)18-6-12-4-5-14(8-18)19(16(12)21)7-13-9-22-10-17-13/h9-12,14H,1-8H2/t12-,14+/m0/s1
• InChIKey: XWLVFYUMAICOSL-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-cyclobutanecarbonyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-cyclobutanecarbonyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8636919
• LogD (pH = 7.4): 0.86383444
• Log P: 0.8638362
• Molar Refractivity: 83.103 cm^3
• Polarizability: 32.326866 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.3
• LOG S: -3.1
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3