8-(4,6-dimethylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 485647
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(C(=O)N2CCC3(CC(=O)NC3)CC2)c(cc(nc1)C)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C16H21N3O2/c1-11-7-12(2)17-9-13(11)15(21)19-5-3-16(4-6-19)8-14(20)18-10-16/h7,9H,3-6,8,10H2,1-2H3,(H,18,20)
• InChIKey: NKBDUDKFQZYZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4,6-dimethylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(4,6-dimethylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(4,6-dimethyl-3-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3095677
• LogD (pH = 7.4): -0.08911533
• Log P: -0.08534402
• Molar Refractivity: 80.07 cm^3
• Polarizability: 30.29272 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.89
• LOG S: -1.85
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1