(1R,5R)-3-benzoyl-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 473510
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3cnc(nc3)SCC)C[C@H](C1)CC2
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H26N4OS/c1-2-27-21-22-10-17(11-23-21)14-24-12-16-8-9-19(24)15-25(13-16)20(26)18-6-4-3-5-7-18/h3-7,10-11,16,19H,2,8-9,12-15H2,1H3/t16-,19-/m1/s1
• InChIKey: SLIBVODAAIKNST-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-benzoyl-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-benzoyl-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-benzoyl-6-{[2-(ethylthio)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7209847
• LogD (pH = 7.4): 2.9500237
• Log P: 3.04944
• Molar Refractivity: 111.5809 cm^3
• Polarizability: 42.522884 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -3.65
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5