2,5-dichloro-N-(2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethyl)benzamide

• ChemBase ID: 333187
• Molecular Formular: C17H19Cl2N3O3
• Molecular Mass: 384.25706
• Monoisotopic Mass: 383.08034684
• SMILES: c1(C(=O)NCC(=O)N2CCC3(CC(=O)NC3)CC2)c(ccc(c1)Cl)Cl
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CNC(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C17H19Cl2N3O3/c18-11-1-2-13(19)12(7-11)16(25)20-9-15(24)22-5-3-17(4-6-22)8-14(23)21-10-17/h1-2,7H,3-6,8-10H2,(H,20,25)(H,21,23)
• InChIKey: INPNFJOOQUXTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-(2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethyl)benzamide
• IUPAC Traditional name: 2,5-dichloro-N-(2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}ethyl)benzamide
• Synonyms: 2,5-dichloro-N-[2-oxo-2-(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)ethyl]benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1138935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5903429
• LogD (pH = 7.4): 0.5903422
• Log P: 0.59034294
• Molar Refractivity: 95.0073 cm^3
• Polarizability: 36.432316 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.38
• LOG S: -2.33
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3