4-(3-chloro-2-fluorobenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 706852
• Molecular Formular: C15H18ClFN2O3
• Molecular Mass: 328.7664232
• Monoisotopic Mass: 328.09899835
• SMILES: C(=O)(c1c(c(Cl)ccc1)F)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1cccc(c1F)Cl)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C15H18ClFN2O3/c16-12-3-1-2-11(13(12)17)14(20)19-5-7-22-15(9-19)8-18-4-6-21-10-15/h1-3,18H,4-10H2
• InChIKey: SMMKFXUIHJKPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-2-fluorobenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-(3-chloro-2-fluorobenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-(3-chloro-2-fluorobenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8246835
• LogD (pH = 7.4): -0.33356127
• Log P: 1.2001163
• Molar Refractivity: 80.3842 cm^3
• Polarizability: 31.039907 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -3.04
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1