3-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide

• ChemBase ID: 839210
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: N1(C(=O)CC2(C1)CCN(CCC(=O)N)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: NC(=O)CCN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN3O2/c19-15-3-1-14(2-4-15)12-22-13-18(11-17(22)24)6-9-21(10-7-18)8-5-16(20)23/h1-4H,5-13H2,(H2,20,23)
• InChIKey: IWSTZEATALQHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• IUPAC Traditional name: 3-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• Synonyms: 3-[2-(4-chlorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.92
• LOG S: -2.54
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -2.4200654
• LogD (pH = 7.4): -0.9272971
• Log P: 0.8667154
• Molar Refractivity: 94.5728 cm^3
• Polarizability: 36.787804 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.279736
• H Acceptors: 3
• H Donor: 1