(1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 623291
• Molecular Formular: C18H27FN2O2
• Molecular Mass: 322.4175832
• Monoisotopic Mass: 322.20565633
• SMILES: N1(Cc2c(cc(cc2)OC)F)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C18H27FN2O2/c1-22-8-7-21-11-14-3-5-16(21)13-20(10-14)12-15-4-6-17(23-2)9-18(15)19/h4,6,9,14,16H,3,5,7-8,10-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: VXUJYMIKLVTPLI-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2-fluoro-4-methoxybenzyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0210677
• LogD (pH = 7.4): 0.55014485
• Log P: 2.2699034
• Molar Refractivity: 90.1953 cm^3
• Polarizability: 35.041073 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -2.12
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6