ethyl 2-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}acetate

• ChemBase ID: 568803
• Molecular Formular: C14H25N3O3
• Molecular Mass: 283.3666
• Monoisotopic Mass: 283.18959168
• SMILES: C12(C(=O)NCCCN1C)CCN(CC(=O)OCC)CC2
• Canonical SMILES: CCOC(=O)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C14H25N3O3/c1-3-20-12(18)11-17-9-5-14(6-10-17)13(19)15-7-4-8-16(14)2/h3-11H2,1-2H3,(H,15,19)
• InChIKey: KQZVMMPTYSRDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.147904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.710514
• LogD (pH = 7.4): -1.8787088
• Log P: -0.79104036
• Molar Refractivity: 76.7812 cm^3
• Polarizability: 30.107275 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -1.63
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4