8-(2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 847406
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C18H25N3O4/c1-11-8-14(22)15(12(2)19-11)16(23)21-6-4-18(5-7-21)9-13(17(24)25)20(3)10-18/h8,13H,4-7,9-10H2,1-3H3,(H,19,22)(H,24,25)
• InChIKey: WTFILSWVMSSYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(2,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4935833
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7421057
• LogD (pH = 7.4): -2.746325
• Log P: -2.7421453
• Molar Refractivity: 95.71 cm^3
• Polarizability: 35.716278 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -4.39
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 2