(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 709531
• Molecular Formular: C20H21ClFN3O
• Molecular Mass: 373.8516432
• Monoisotopic Mass: 373.13571821
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H21ClFN3O/c21-16-7-15(8-17(22)9-16)20(26)25-11-14-4-5-19(25)13-24(10-14)12-18-3-1-2-6-23-18/h1-3,6-9,14,19H,4-5,10-13H2/t14-,19+/m0/s1
• InChIKey: DHFNUDLFQZIOKS-IFXJQAMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-chloro-5-fluorobenzoyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4100186
• LogD (pH = 7.4): 2.84409
• Log P: 3.0234632
• Molar Refractivity: 99.756 cm^3
• Polarizability: 38.205433 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: 1.74
• LOG S: -2.11
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3