(1R,5R)-6-[(3,4-difluorophenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 639603
• Molecular Formular: C20H21F2N3O
• Molecular Mass: 357.3970464
• Monoisotopic Mass: 357.16526875
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H21F2N3O/c21-18-4-2-14(9-19(18)22)10-24-11-15-1-3-17(24)13-25(12-15)20(26)16-5-7-23-8-6-16/h2,4-9,15,17H,1,3,10-13H2/t15-,17-/m1/s1
• InChIKey: XAMSYNOMSHLGSY-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(3,4-difluorophenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(3,4-difluorophenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(3,4-difluorobenzyl)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0282487
• LogD (pH = 7.4): 2.3517678
• Log P: 2.4806485
• Molar Refractivity: 95.6898 cm^3
• Polarizability: 36.00441 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: 1.38
• LOG S: -2.98
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3