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

• ChemBase ID: 523639
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC2(CN(C(=O)CC2)C2CCCC2)CCC1)C
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C22H33N3O2/c1-16-12-23-19(17(2)21(16)27)13-24-11-5-9-22(14-24)10-8-20(26)25(15-22)18-6-3-4-7-18/h12,18H,3-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: ZONYQDJVOQNLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopentyl-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopentyl-8-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-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): 0.09877233
• LogD (pH = 7.4): 1.8164896
• Log P: 2.3239145
• Molar Refractivity: 108.8415 cm^3
• Polarizability: 41.793575 Å^3
• Polar Surface Area: 52.65 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: 2.68
• LOG S: -4.2
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3