2-(4-chlorophenoxy)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethan-1-one

• ChemBase ID: 617399
• Molecular Formular: C21H31ClN2O2
• Molecular Mass: 378.93604
• Monoisotopic Mass: 378.20740592
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C21H31ClN2O2/c1-20(2,3)14-23-11-4-9-21(15-23)10-12-24(16-21)19(25)13-26-18-7-5-17(22)6-8-18/h5-8H,4,9-16H2,1-3H3
• InChIKey: DDCVJSGBXVLGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenoxy)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethanone
• Synonyms: 2-[(4-chlorophenoxy)acetyl]-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.58094
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30000836
• LogD (pH = 7.4): 1.5061005
• Log P: 3.7080984
• Molar Refractivity: 105.9501 cm^3
• Polarizability: 41.761528 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.91
• LOG S: -3.1
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5