N-(butan-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 500545
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)NC(CC)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CCC(NC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H28ClN3O2/c1-3-15(2)22-19(26)23-10-8-20(9-11-23)12-18(25)24(14-20)13-16-4-6-17(21)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,26)
• InChIKey: LTWVDMRHRFSXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-3-oxo-N-(sec-butyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
• Synonyms: N-(sec-butyl)-2-(4-chlorobenzyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.236449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3715916
• LogD (pH = 7.4): 2.3715923
• Log P: 2.3715923
• Molar Refractivity: 103.5026 cm^3
• Polarizability: 40.07905 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.42
• LOG S: -4.88
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4