ethyl 4-({2,7-diazaspiro[4.5]decane-2-carbonyl}amino)benzoate

• ChemBase ID: 595079
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C(=O)(N1CC2(CC1)CNCCC2)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C18H25N3O3/c1-2-24-16(22)14-4-6-15(7-5-14)20-17(23)21-11-9-18(13-21)8-3-10-19-12-18/h4-7,19H,2-3,8-13H2,1H3,(H,20,23)
• InChIKey: DJXIOMUBSWVAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({2,7-diazaspiro[4.5]decane-2-carbonyl}amino)benzoate
• IUPAC Traditional name: ethyl 4-{2,7-diazaspiro[4.5]decane-2-carbonylamino}benzoate
• Synonyms: ethyl 4-[(2,7-diazaspiro[4.5]dec-2-ylcarbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.64639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3745791
• LogD (pH = 7.4): -0.7597289
• Log P: 1.8497821
• Molar Refractivity: 93.6519 cm^3
• Polarizability: 35.571964 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: 1.73
• LOG S: -3.09
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4