2-[3-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)phenoxy]acetamide

• ChemBase ID: 759268
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C12(N(CCN(C1)Cc1cc(OCC(=O)N)ccc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C21H32N4O3/c1-3-25-10-9-21(8-7-20(25)27)16-24(12-11-23(21)2)14-17-5-4-6-18(13-17)28-15-19(22)26/h4-6,13H,3,7-12,14-16H2,1-2H3,(H2,22,26)
• InChIKey: ZPNIXBYYSGCHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[3-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)phenoxy]acetamide
• Synonyms: 2-{3-[(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)methyl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9917989
• LogD (pH = 7.4): -1.345476
• Log P: 0.14797689
• Molar Refractivity: 109.3802 cm^3
• Polarizability: 42.639545 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.35
• LOG S: -3.64
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 6