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

• ChemBase ID: 347100
• Molecular Formular: C15H20ClFN2
• Molecular Mass: 282.7841032
• Monoisotopic Mass: 282.12990455
• SMILES: N1(Cc2c(cc(cc2)F)Cl)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H20ClFN2/c1-18-7-11-2-5-14(10-18)19(8-11)9-12-3-4-13(17)6-15(12)16/h3-4,6,11,14H,2,5,7-10H2,1H3/t11-,14+/m0/s1
• InChIKey: TXSZOFFSZCDFMZ-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6807373
• LogD (pH = 7.4): 0.9018421
• Log P: 3.078595
• Molar Refractivity: 77.4934 cm^3
• Polarizability: 30.02053 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.29
• LOG S: -2.21
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2