methyl 2-chloro-5-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}amino)benzoate

• ChemBase ID: 530849
• Molecular Formular: C16H18ClN3O5
• Molecular Mass: 367.78422
• Monoisotopic Mass: 367.09349837
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CC1)Nc1cc(C(=O)OC)c(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C16H18ClN3O5/c1-24-13(21)11-8-10(2-3-12(11)17)19-14(22)20-6-4-16(5-7-20)9-18-15(23)25-16/h2-3,8H,4-7,9H2,1H3,(H,18,23)(H,19,22)
• InChIKey: GTGKFJDEYAJRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}amino)benzoate
• IUPAC Traditional name: methyl 2-chloro-5-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonylamino}benzoate
• Synonyms: methyl 2-chloro-5-{[(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.420107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3338437
• LogD (pH = 7.4): 1.33384
• Log P: 1.3338437
• Molar Refractivity: 90.591 cm^3
• Polarizability: 34.329254 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.13
• LOG S: -3.7
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3