8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 623390
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)Cc2[nH]cc(c(=O)c2C)C)CCC1=O)C
• InChI: InChI=1S/C22H35N3O2/c1-16(2)7-11-25-15-22(9-6-20(25)26)8-5-10-24(14-22)13-19-18(4)21(27)17(3)12-23-19/h12,16H,5-11,13-15H2,1-4H3,(H,23,27)
• InChIKey: LZGDXWIEVZZXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3056736
• LogD (pH = 7.4): 2.0358682
• Log P: 2.5801308
• Molar Refractivity: 110.8505 cm^3
• Polarizability: 42.522976 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.6
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5