(1S,5R)-3-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 771259
• Molecular Formular: C17H21N5OS2
• Molecular Mass: 375.51154
• Monoisotopic Mass: 375.11875232
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)SC)Cc1ncsc1
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H21N5OS2/c1-24-17-18-4-12(5-19-17)6-21-7-13-2-3-15(9-21)22(16(13)23)8-14-10-25-11-20-14/h4-5,10-11,13,15H,2-3,6-9H2,1H3/t13-,15+/m0/s1
• InChIKey: VJMKNLYHHPHGNL-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{[2-(methylthio)pyrimidin-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3455896
• LogD (pH = 7.4): 1.4499521
• Log P: 1.520543
• Molar Refractivity: 100.8134 cm^3
• Polarizability: 38.699993 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.29
• LOG S: -3.5
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5