(1S,5R)-6-(cyclobutylmethyl)-N-(3,5-dimethylphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 673180
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3cc(cc(c3)C)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H29N3O2/c1-14-8-15(2)10-18(9-14)22-21(26)23-12-17-6-7-19(13-23)24(20(17)25)11-16-4-3-5-16/h8-10,16-17,19H,3-7,11-13H2,1-2H3,(H,22,26)/t17-,19+/m0/s1
• InChIKey: HQFNWJPGRMEJAB-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-N-(3,5-dimethylphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-N-(3,5-dimethylphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-N-(3,5-dimethylphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.421704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3344207
• LogD (pH = 7.4): 3.334421
• Log P: 3.3344212
• Molar Refractivity: 103.5612 cm^3
• Polarizability: 39.152195 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.0
• LOG S: -4.35
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3