4-{2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperazin-2-one

• ChemBase ID: 741856
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)CN2CC(=O)NCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c25-19-14-22(9-8-21-19)15-20(26)24-12-17-6-7-18(24)13-23(11-17)10-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2,(H,21,25)/t17-,18+/m0/s1
• InChIKey: TXRLIULULLKEFB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperazin-2-one
• IUPAC Traditional name: 4-{2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperazin-2-one
• Synonyms: 4-{2-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.230538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.800596
• LogD (pH = 7.4): -1.0105454
• Log P: 0.17343296
• Molar Refractivity: 101.0069 cm^3
• Polarizability: 39.391594 Å^3
• Polar Surface Area: 55.89 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: 0.5
• LOG S: -2.23
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4