4-(5-chloro-2-methoxybenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 680138
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: C(=O)(c1c(ccc(c1)Cl)OC)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCOC2(C1)CNCCOC2)Cl
• InChI: InChI=1S/C16H21ClN2O4/c1-21-14-3-2-12(17)8-13(14)15(20)19-5-7-23-16(10-19)9-18-4-6-22-11-16/h2-3,8,18H,4-7,9-11H2,1H3
• InChIKey: VJYVWIUZWIZEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-methoxybenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-(5-chloro-2-methoxybenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-(5-chloro-2-methoxybenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1250567
• LogD (pH = 7.4): -0.6339345
• Log P: 0.89974314
• Molar Refractivity: 86.631 cm^3
• Polarizability: 33.803707 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -2.36
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2