8-(5-acetylpyridin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 604616
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C(=O)C)cc1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C22H26N4O2/c1-17(27)19-3-4-20(24-13-19)25-12-2-8-22(15-25)9-5-21(28)26(16-22)14-18-6-10-23-11-7-18/h3-4,6-7,10-11,13H,2,5,8-9,12,14-16H2,1H3
• InChIKey: YEJTWWUCQKDTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-acetylpyridin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(5-acetylpyridin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(5-acetylpyridin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.075397
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3143184
• LogD (pH = 7.4): 1.5592699
• Log P: 1.5629737
• Molar Refractivity: 108.5098 cm^3
• Polarizability: 41.16486 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -1.89
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4