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

• ChemBase ID: 463772
• Molecular Formular: C20H23ClFN3
• Molecular Mass: 359.8681232
• Monoisotopic Mass: 359.15645365
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: Clc1ccc(cc1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H23ClFN3/c21-19-6-4-15(8-20(19)22)12-25-13-17-3-5-18(25)14-24(11-17)10-16-2-1-7-23-9-16/h1-2,4,6-9,17-18H,3,5,10-14H2/t17-,18+/m0/s1
• InChIKey: LQCDLSMPRJHIBH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.593229
• LogD (pH = 7.4): 2.6156697
• Log P: 3.5853956
• Molar Refractivity: 99.9491 cm^3
• Polarizability: 38.726784 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -1.93
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4