2-(4-chlorophenyl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}ethan-1-one

• ChemBase ID: 759460
• Molecular Formular: C16H21ClN2O3
• Molecular Mass: 324.80254
• Monoisotopic Mass: 324.12407022
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)CC2(OCC1)CNCCOC2
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C16H21ClN2O3/c17-14-3-1-13(2-4-14)9-15(20)19-6-8-22-16(11-19)10-18-5-7-21-12-16/h1-4,18H,5-12H2
• InChIKey: VUHUOFJZMGKZLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}ethanone
• Synonyms: 4-[(4-chlorophenyl)acetyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9872234
• LogD (pH = 7.4): -0.49610588
• Log P: 1.0375798
• Molar Refractivity: 84.2192 cm^3
• Polarizability: 33.299763 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.04
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2