9-[(2,5-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 781807
• Molecular Formular: C16H20Cl2N2O
• Molecular Mass: 327.2488
• Monoisotopic Mass: 326.09526863
• SMILES: c1(CN2CCC3(CNC(=O)CC3)CC2)c(ccc(c1)Cl)Cl
• Canonical SMILES: O=C1CCC2(CN1)CCN(CC2)Cc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C16H20Cl2N2O/c17-13-1-2-14(18)12(9-13)10-20-7-5-16(6-8-20)4-3-15(21)19-11-16/h1-2,9H,3-8,10-11H2,(H,19,21)
• InChIKey: KNOAYZLPJQVMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2,5-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2,5-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2,5-dichlorobenzyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.357716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74420595
• LogD (pH = 7.4): 2.40093
• Log P: 2.7835991
• Molar Refractivity: 86.4757 cm^3
• Polarizability: 33.766186 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.01
• LOG S: -3.3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2