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

• ChemBase ID: 852559
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(cnc3)CC(C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CC(Cn1cncc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C19H27N5OS/c1-14(2)6-23-12-20-5-18(23)10-22-7-15-3-4-17(9-22)24(19(15)25)8-16-11-26-13-21-16/h5,11-15,17H,3-4,6-10H2,1-2H3/t15-,17+/m0/s1
• InChIKey: WJIRFVUQKZFBHX-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09188904
• LogD (pH = 7.4): 1.2022562
• Log P: 1.4065604
• Molar Refractivity: 102.9174 cm^3
• Polarizability: 39.658188 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.48
• LOG S: -2.33
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6