ethyl 2-({5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}amino)benzoate

• ChemBase ID: 543440
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C18H24N4O4/c1-2-26-15(23)13-5-3-4-6-14(13)21-17(25)22-11-7-18(8-12-22)16(24)19-9-10-20-18/h3-6,20H,2,7-12H2,1H3,(H,19,24)(H,21,25)
• InChIKey: HCRHXNYZAQFOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}amino)benzoate
• IUPAC Traditional name: ethyl 2-{5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonylamino}benzoate
• Synonyms: ethyl 2-{[(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.806215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.76170325
• LogD (pH = 7.4): 0.7195538
• Log P: 0.93014485
• Molar Refractivity: 97.1957 cm^3
• Polarizability: 36.826035 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.23
• LOG S: -2.88
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4