8-(2-ethylpyridine-4-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 555868
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(C(=O)c1cc(ncc1)CC)CC2
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-2-18-14-17(8-11-23-18)21(27)25-12-9-22(10-13-25)15-19(20(26)24-22)16-6-4-3-5-7-16/h3-8,11,14,19H,2,9-10,12-13,15H2,1H3,(H,24,26)
• InChIKey: SGNRPTIBMVLRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-ethylpyridine-4-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(2-ethylpyridine-4-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(2-ethylisonicotinoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7329372
• LogD (pH = 7.4): 1.742929
• Log P: 1.7430582
• Molar Refractivity: 104.2713 cm^3
• Polarizability: 39.943554 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.67
• LOG S: -2.42
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3