2-(3-methylbutyl)-8-[3-(2-oxopiperidin-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 432872
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: C12(N=C(NC1=O)CCC(C)C)CCN(C(=O)CCN1C(=O)CCCC1)CC2
• Canonical SMILES: CC(CCC1=NC2(C(=O)N1)CCN(CC2)C(=O)CCN1CCCCC1=O)C
• InChI: InChI=1S/C20H32N4O3/c1-15(2)6-7-16-21-19(27)20(22-16)9-13-24(14-10-20)18(26)8-12-23-11-4-3-5-17(23)25/h15H,3-14H2,1-2H3,(H,21,22,27)
• InChIKey: BNLCBIYKWMKWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-8-[3-(2-oxopiperidin-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(3-methylbutyl)-8-[3-(2-oxopiperidin-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(3-methylbutyl)-8-[3-(2-oxopiperidin-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27122203
• LogD (pH = 7.4): 0.2813721
• Log P: 0.28150365
• Molar Refractivity: 102.462 cm^3
• Polarizability: 39.765903 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.97
• LOG S: -2.43
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 6