2-acetyl-8-(3-carbamoylpyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 856124
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1c(C(=O)N)cccn1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)c1ncccc1C(=O)N
• InChI: InChI=1S/C17H22N4O4/c1-11(22)21-10-17(9-13(21)16(24)25)4-7-20(8-5-17)15-12(14(18)23)3-2-6-19-15/h2-3,6,13H,4-5,7-10H2,1H3,(H2,18,23)(H,24,25)
• InChIKey: VNKQLEHKPZSRGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-(3-carbamoylpyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-(3-carbamoylpyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-[3-(aminocarbonyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4439998
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.296294
• LogD (pH = 7.4): -3.6756794
• Log P: -1.8312447
• Molar Refractivity: 90.7583 cm^3
• Polarizability: 34.032085 Å^3
• Polar Surface Area: 116.83 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: -0.82
• LOG S: -2.33
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 3