N-[2-chloro-5-(methylcarbamoyl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 492360
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1cc(C(=O)NC)ccc1Cl
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCCC2(C1)CCOCC2)Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-20-16(23)13-3-4-14(19)15(11-13)21-17(24)22-8-2-5-18(12-22)6-9-25-10-7-18/h3-4,11H,2,5-10,12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: VUDXKDJNRCJACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(methylcarbamoyl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: N-[2-chloro-5-(methylcarbamoyl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• Synonyms: N-{2-chloro-5-[(methylamino)carbonyl]phenyl}-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.909467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7739469
• LogD (pH = 7.4): 1.7739345
• Log P: 1.7739472
• Molar Refractivity: 98.732 cm^3
• Polarizability: 36.92735 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -3.15
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2