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

• ChemBase ID: 654328
• Molecular Formular: C18H24F2N2
• Molecular Mass: 306.3933664
• Monoisotopic Mass: 306.19075522
• SMILES: N1([C@H]2CN(Cc3c(cc(cc3)F)F)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H24F2N2/c19-16-5-4-15(18(20)7-16)11-21-8-14-3-6-17(12-21)22(10-14)9-13-1-2-13/h4-5,7,13-14,17H,1-3,6,8-12H2/t14-,17+/m0/s1
• InChIKey: HUHIFDQEFOLPMM-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14477661
• LogD (pH = 7.4): 1.8763033
• Log P: 3.3978295
• Molar Refractivity: 84.847 cm^3
• Polarizability: 32.599773 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.13
• LOG S: -3.1
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4