N-(2-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-oxoethyl)benzamide

• ChemBase ID: 356820
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)CNC(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-22-11-5-10-20-18(26)19(22)8-12-23(13-9-19)16(24)14-21-17(25)15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H,20,26)(H,21,25)
• InChIKey: ZDYRGNYYFJVBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-oxoethyl)benzamide
• IUPAC Traditional name: N-(2-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-oxoethyl)benzamide
• Synonyms: N-[2-(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodec-3-yl)-2-oxoethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0301647
• LogD (pH = 7.4): -1.3100365
• Log P: -0.79594016
• Molar Refractivity: 98.9241 cm^3
• Polarizability: 37.76787 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.01
• LOG S: -3.12
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3