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

• ChemBase ID: 461244
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2(CN(C(C(=O)O)C2)C)CC1)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C18H27N3O3/c1-12-9-19-14(13(2)16(12)22)10-21-6-4-18(5-7-21)8-15(17(23)24)20(3)11-18/h9,15H,4-8,10-11H2,1-3H3,(H,19,22)(H,23,24)
• InChIKey: GOVCDTPVAASDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7053108
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.0235724
• LogD (pH = 7.4): -2.2868643
• Log P: -1.8206716
• Molar Refractivity: 94.1857 cm^3
• Polarizability: 35.994232 Å^3
• Polar Surface Area: 72.88 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: 0.72
• LOG S: -4.32
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3