(1S,5R)-3-[(4-fluorophenyl)methyl]-6-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 351983
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: N1(C(=O)c2nc(c[nH]2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C19H23FN4O/c1-13-8-21-18(22-13)19(25)24-11-15-4-7-17(24)12-23(10-15)9-14-2-5-16(20)6-3-14/h2-3,5-6,8,15,17H,4,7,9-12H2,1H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: YCYSLQCSIBYGPC-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.235072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32645962
• LogD (pH = 7.4): 1.4040685
• Log P: 1.9460641
• Molar Refractivity: 94.6538 cm^3
• Polarizability: 35.815037 Å^3
• Polar Surface Area: 52.23 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: 1.78
• LOG S: -3.22
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3