methyl 3-chloro-4-({9-oxa-2-azaspiro[5.5]undecane-2-carbonyl}amino)benzoate

• ChemBase ID: 846134
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1c(cc(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C18H23ClN2O4/c1-24-16(22)13-3-4-15(14(19)11-13)20-17(23)21-8-2-5-18(12-21)6-9-25-10-7-18/h3-4,11H,2,5-10,12H2,1H3,(H,20,23)
• InChIKey: LEZVCWKAEVFYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-({9-oxa-2-azaspiro[5.5]undecane-2-carbonyl}amino)benzoate
• IUPAC Traditional name: methyl 3-chloro-4-{9-oxa-2-azaspiro[5.5]undecane-2-carbonylamino}benzoate
• Synonyms: methyl 3-chloro-4-[(9-oxa-2-azaspiro[5.5]undec-2-ylcarbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.686115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7031076
• LogD (pH = 7.4): 2.7030866
• Log P: 2.7031078
• Molar Refractivity: 96.7822 cm^3
• Polarizability: 36.682735 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.72
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3