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

• ChemBase ID: 785295
• Molecular Formular: C20H21ClFN3O
• Molecular Mass: 373.8516432
• Monoisotopic Mass: 373.13571821
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3c(cc(cc3)F)Cl)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H21ClFN3O/c21-19-8-17(22)5-4-16(19)12-24-10-14-3-6-18(24)13-25(11-14)20(26)15-2-1-7-23-9-15/h1-2,4-5,7-9,14,18H,3,6,10-13H2/t14-,18-/m1/s1
• InChIKey: SXOXCBAEVHUGRF-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(2-chloro-4-fluorophenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(2-chloro-4-fluorophenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-chloro-4-fluorobenzyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.663554
• LogD (pH = 7.4): 2.8534462
• Log P: 2.9419913
• Molar Refractivity: 100.2782 cm^3
• Polarizability: 38.208313 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: 1.67
• LOG S: -3.35
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3