4-{2-oxo-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethyl}piperazin-2-one

• ChemBase ID: 377908
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-18-13-23(11-8-22-18)14-19(27)25-12-17(15-4-2-1-3-5-15)21-20(25)16-6-9-24(21)10-7-16/h1-5,16-17,20-21H,6-14H2,(H,22,26)/t17-,20-,21-/m1/s1
• InChIKey: YWQQXJVLCWHAHN-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-oxo-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethyl}piperazin-2-one
• IUPAC Traditional name: 4-{2-oxo-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethyl}piperazin-2-one
• Synonyms: 4-{2-oxo-2-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]ethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.006037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.883348
• LogD (pH = 7.4): -1.0746133
• Log P: -0.03126749
• Molar Refractivity: 103.5711 cm^3
• Polarizability: 40.50645 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.6
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3