1-methyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 704680
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(=O)Cn2c(=O)cccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C17H24N4O3/c1-19-10-11-21(13-17(19)6-5-14(22)18-8-7-17)16(24)12-20-9-3-2-4-15(20)23/h2-4,9H,5-8,10-13H2,1H3,(H,18,22)
• InChIKey: JKWMRQPAJYTQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-[2-(2-oxopyridin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[(2-oxo-1(2H)-pyridinyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.424339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.943854
• LogD (pH = 7.4): -2.1827595
• Log P: -1.5015883
• Molar Refractivity: 91.4064 cm^3
• Polarizability: 34.557667 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.32
• LOG S: -1.81
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 2