2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 378403
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COCCC)CC2)Cc1ccccc1
• Canonical SMILES: CCCOCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-2-14-26-16-20(25)22-12-10-21(11-13-22)9-8-19(24)23(17-21)15-18-6-4-3-5-7-18/h3-7H,2,8-17H2,1H3
• InChIKey: XFVUWJPXWURQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-(propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.823692
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7312889
• LogD (pH = 7.4): 1.731289
• Log P: 1.731289
• Molar Refractivity: 101.76 cm^3
• Polarizability: 39.601086 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -3.93
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6