1-ethyl-4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 372977
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O2/c1-2-25-10-9-18(11-21(25)27)22(28)26-14-17-5-8-20(26)15-24(13-17)12-16-3-6-19(23)7-4-16/h3-4,6-7,9-11,17,20H,2,5,8,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: GZDWYDMXMVYPCU-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-one
• Synonyms: 1-ethyl-4-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.55621266
• LogD (pH = 7.4): 1.2125627
• Log P: 1.95719
• Molar Refractivity: 108.0059 cm^3
• Polarizability: 40.726128 Å^3
• Polar Surface Area: 43.86 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: 1.64
• LOG S: -3.4
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4