9-(3,5-dichloro-4-methylbenzoyl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 668229
• Molecular Formular: C17H21Cl2NO2
• Molecular Mass: 342.26014
• Monoisotopic Mass: 341.09493428
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C17H21Cl2NO2/c1-12-14(18)10-13(11-15(12)19)16(21)20-6-2-17(3-7-20)4-8-22-9-5-17/h10-11H,2-9H2,1H3
• InChIKey: MESZXHPSXZQOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3,5-dichloro-4-methylbenzoyl)-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-(3,5-dichloro-4-methylbenzoyl)-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-(3,5-dichloro-4-methylbenzoyl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6076648
• LogD (pH = 7.4): 3.607665
• Log P: 3.607665
• Molar Refractivity: 90.2956 cm^3
• Polarizability: 34.513474 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.09
• LOG S: -4.33
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1