2-benzyl-9-[2-oxo-2-(piperazin-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 779678
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)N1CCNCC1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)CC(=O)N1CCNCC1
• InChI: InChI=1S/C22H32N4O2/c27-20-6-7-22(18-26(20)16-19-4-2-1-3-5-19)8-12-24(13-9-22)17-21(28)25-14-10-23-11-15-25/h1-5,23H,6-18H2
• InChIKey: ULHPCOPQCZAPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-[2-oxo-2-(piperazin-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-[2-oxo-2-(piperazin-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-(2-oxo-2-piperazin-1-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.2417774
• LogD (pH = 7.4): -0.78176826
• Log P: 0.3816504
• Molar Refractivity: 110.2184 cm^3
• Polarizability: 43.0744 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: 1.32
• LOG S: -3.13
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4