3-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 682213
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccccc4)CCC3)CCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCCC2(C1)CCCN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C24H31N3O2/c1-18-14-21(28)22(19(2)25-18)23(29)27-13-7-11-24(17-27)10-6-12-26(16-24)15-20-8-4-3-5-9-20/h3-5,8-9,14H,6-7,10-13,15-17H2,1-2H3,(H,25,28)
• InChIKey: QVUODVKHAIGTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-2,6-dimethyl-1H-pyridin-4-one
• Synonyms: 3-[(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]-2,6-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.783408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14359221
• LogD (pH = 7.4): 1.6242771
• Log P: 2.6223738
• Molar Refractivity: 118.9397 cm^3
• Polarizability: 44.753075 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: 2.04
• LOG S: -3.81
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3