(1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 527955
• Molecular Formular: C18H25FN2O3
• Molecular Mass: 336.4011032
• Monoisotopic Mass: 336.18492089
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(c(cc1)F)OC)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C18H25FN2O3/c1-23-8-7-21-15-5-4-14(18(21)22)11-20(12-15)10-13-3-6-16(19)17(9-13)24-2/h3,6,9,14-15H,4-5,7-8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: VUGFHUSHVSQLLY-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(4-fluoro-3-methoxybenzyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.68047523
• LogD (pH = 7.4): 1.0535231
• Log P: 1.6103675
• Molar Refractivity: 89.8685 cm^3
• Polarizability: 34.759018 Å^3
• Polar Surface Area: 42.01 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: 1.5
• LOG S: -2.93
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6