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

• ChemBase ID: 400063
• Molecular Formular: C23H27FN2O
• Molecular Mass: 366.4716832
• Monoisotopic Mass: 366.21074171
• SMILES: N1(C(=O)c2cc(c(cc2)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)c1ccc(c(c1)C)C
• InChI: InChI=1S/C23H27FN2O/c1-16-3-7-20(11-17(16)2)23(27)26-14-19-6-10-22(26)15-25(13-19)12-18-4-8-21(24)9-5-18/h3-5,7-9,11,19,22H,6,10,12-15H2,1-2H3/t19-,22+/m0/s1
• InChIKey: WCNUXQWXLQTIGP-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1732106
• LogD (pH = 7.4): 3.9296377
• Log P: 4.582462
• Molar Refractivity: 107.7127 cm^3
• Polarizability: 40.729893 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.6
• LOG S: -4.95
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3