8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 441129
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(c(=O)c(c[nH]1)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1[nH]cc(c(=O)c1C)C)C
• InChI: InChI=1S/C18H25N3O4/c1-11-9-19-14(12(2)16(11)23)10-21-6-4-18(5-7-21)13(17(24)25)8-15(22)20(18)3/h9,13H,4-8,10H2,1-3H3,(H,19,23)(H,24,25)
• InChIKey: PRTHLILQVRMGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8584187
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9768617
• LogD (pH = 7.4): -3.1488307
• Log P: -2.977855
• Molar Refractivity: 94.0133 cm^3
• Polarizability: 35.716278 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.1
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3