(1S,5R)-3-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 445660
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3cnc4c3cccc4)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C21H26N4O2/c1-15(2)9-10-25-17-8-7-16(21(25)27)11-23(12-17)20(26)13-24-14-22-18-5-3-4-6-19(18)24/h3-6,9,14,16-17H,7-8,10-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: VARQTXRKGITEQU-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(1,3-benzodiazol-1-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(1H-benzimidazol-1-ylacetyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4451042
• LogD (pH = 7.4): 1.7150753
• Log P: 1.7204888
• Molar Refractivity: 104.2283 cm^3
• Polarizability: 41.14344 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -4.22
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4