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

• ChemBase ID: 646503
• Molecular Formular: C23H28FN3O
• Molecular Mass: 381.4863232
• Monoisotopic Mass: 381.22164075
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[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)c1cccc(c1)N(C)C
• InChI: InChI=1S/C23H28FN3O/c1-25(2)21-5-3-4-19(12-21)23(28)27-15-18-8-11-22(27)16-26(14-18)13-17-6-9-20(24)10-7-17/h3-7,9-10,12,18,22H,8,11,13-16H2,1-2H3/t18-,22+/m0/s1
• InChIKey: QFSFSYHWAQEQHT-PGRDOPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N,N-dimethylaniline
• Synonyms: (3-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4260156
• LogD (pH = 7.4): 3.1509693
• Log P: 3.663663
• Molar Refractivity: 112.0589 cm^3
• Polarizability: 42.023693 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.89
• LOG S: -4.45
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4