3-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 723388
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: c1(C(=O)N2CC3(CN(CC(C)(C)C)CCC3)CC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-15-11-17(18(25)22-16(15)2)19(26)24-10-8-21(14-24)7-6-9-23(13-21)12-20(3,4)5/h11H,6-10,12-14H2,1-5H3,(H,22,25)
• InChIKey: SMSOZIMAGARJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.021665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.554001
• LogD (pH = 7.4): -0.3719002
• Log P: 1.6630415
• Molar Refractivity: 106.7602 cm^3
• Polarizability: 40.680706 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: 2.19
• LOG S: -3.83
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3