2-[1-ethyl-2,4-dioxo-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase ID: 581212
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)CC(=O)N
• InChI: InChI=1S/C17H23N5O3/c1-2-22-16(25)21(12-14(18)23)15(24)17(22)5-8-20(9-6-17)11-13-4-3-7-19-10-13/h3-4,7,10H,2,5-6,8-9,11-12H2,1H3,(H2,18,23)
• InChIKey: KHRVCXWBBACGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-ethyl-2,4-dioxo-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC Traditional name: 2-[1-ethyl-2,4-dioxo-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• Synonyms: 2-[1-ethyl-2,4-dioxo-8-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.759313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8405764
• LogD (pH = 7.4): -2.0660663
• Log P: -1.2132658
• Molar Refractivity: 91.4415 cm^3
• Polarizability: 35.27064 Å^3
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.82
• LOG S: -0.97
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 4