8-(5-acetylpyridin-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 520043
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)CC2(C1)CCN(c1ncc(C(=O)C)cc1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C23H27N3O3/c1-17(27)19-6-7-21(24-14-19)25-10-8-23(9-11-25)13-22(28)26(16-23)15-18-4-3-5-20(12-18)29-2/h3-7,12,14H,8-11,13,15-16H2,1-2H3
• InChIKey: FBYLDLVKTOXQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-acetylpyridin-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(5-acetylpyridin-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(5-acetyl-2-pyridinyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.076042
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8819202
• LogD (pH = 7.4): 2.0203874
• Log P: 2.0224988
• Molar Refractivity: 112.6829 cm^3
• Polarizability: 42.74052 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -4.13
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5