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

• ChemBase ID: 620163
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: N1(C(=O)c2c(nc(nc2)C)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)c1cnc(nc1C)C
• InChI: InChI=1S/C21H25FN4O/c1-14-20(9-23-15(2)24-14)21(27)26-12-17-5-8-19(26)13-25(11-17)10-16-3-6-18(22)7-4-16/h3-4,6-7,9,17,19H,5,8,10-13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: LKVAWRWDANFIDR-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.046713274
• LogD (pH = 7.4): 1.7690793
• Log P: 2.2720585
• Molar Refractivity: 103.5105 cm^3
• Polarizability: 38.96057 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.41
• LOG S: -3.09
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3