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

• ChemBase ID: 555855
• Molecular Formular: C20H21F2N3O
• Molecular Mass: 357.3970464
• Monoisotopic Mass: 357.16526875
• SMILES: N1(C(=O)c2cc(F)cnc2)[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)c1cncc(c1)F
• InChI: InChI=1S/C20H21F2N3O/c21-17-4-1-14(2-5-17)10-24-11-15-3-6-19(13-24)25(12-15)20(26)16-7-18(22)9-23-8-16/h1-2,4-5,7-9,15,19H,3,6,10-13H2/t15-,19+/m0/s1
• InChIKey: KSAWHRMHGBFVQA-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4499253
• LogD (pH = 7.4): 2.1032655
• Log P: 2.4806485
• Molar Refractivity: 95.6898 cm^3
• Polarizability: 36.00902 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -3.31
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3