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

• ChemBase ID: 366668
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C20H23FN4O2/c1-12(2)7-8-25-15-5-3-13(19(25)26)10-24(11-15)20(27)18-22-16-6-4-14(21)9-17(16)23-18/h4,6-7,9,13,15H,3,5,8,10-11H2,1-2H3,(H,22,23)/t13-,15+/m0/s1
• InChIKey: YOUJENLGZWQTMM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.391528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1959503
• LogD (pH = 7.4): 2.1598794
• Log P: 2.196659
• Molar Refractivity: 100.1968 cm^3
• Polarizability: 38.766003 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.99
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3