ethyl 2-({2,7-diazaspiro[4.5]decane-7-carbonyl}amino)benzoate

• ChemBase ID: 362508
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C(=O)(N1CC2(CNCC2)CCC1)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C18H25N3O3/c1-2-24-16(22)14-6-3-4-7-15(14)20-17(23)21-11-5-8-18(13-21)9-10-19-12-18/h3-4,6-7,19H,2,5,8-13H2,1H3,(H,20,23)
• InChIKey: FXPAPEZEQHMMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({2,7-diazaspiro[4.5]decane-7-carbonyl}amino)benzoate
• IUPAC Traditional name: ethyl 2-{2,7-diazaspiro[4.5]decane-7-carbonylamino}benzoate
• Synonyms: ethyl 2-[(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.877403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73999476
• LogD (pH = 7.4): -0.5925579
• Log P: 2.127243
• Molar Refractivity: 93.6519 cm^3
• Polarizability: 35.573914 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -4.09
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4