N-(3-chlorophenyl)-2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 632732
• Molecular Formular: C20H28ClN3O3
• Molecular Mass: 393.90762
• Monoisotopic Mass: 393.18191945
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCOC)CC1)Nc1cc(Cl)ccc1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)Nc2cccc(c2)Cl)CCC1=O
• InChI: InChI=1S/C20H28ClN3O3/c1-27-13-3-10-24-15-20(7-6-18(24)25)8-11-23(12-9-20)19(26)22-17-5-2-4-16(21)14-17/h2,4-5,14H,3,6-13,15H2,1H3,(H,22,26)
• InChIKey: KEPYZFKPVUOTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(3-chlorophenyl)-2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(3-chlorophenyl)-2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -4.09

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.097057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8263347
• LogD (pH = 7.4): 1.8263342
• Log P: 1.8263351
• Molar Refractivity: 107.2669 cm^3
• Polarizability: 40.78819 Å^3
• Polar Surface Area: 61.88 Å^2