2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 862397
• Molecular Formular: C20H29FN4O
• Molecular Mass: 360.4688632
• Monoisotopic Mass: 360.23253979
• SMILES: N1(CC(=O)N2CCNCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC(=O)N1CCNCC1
• InChI: InChI=1S/C20H29FN4O/c21-18-4-1-16(2-5-18)11-23-12-17-3-6-19(14-23)25(13-17)15-20(26)24-9-7-22-8-10-24/h1-2,4-5,17,19,22H,3,6-15H2/t17-,19+/m0/s1
• InChIKey: UOGOXBUYFNQRLP-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethanone
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-(2-oxo-2-piperazin-1-ylethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1651263
• LogD (pH = 7.4): -0.6732514
• Log P: 1.0570147
• Molar Refractivity: 101.1442 cm^3
• Polarizability: 39.36149 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.08
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4