2-(3-chlorophenoxy)-1-{2,7-diazaspiro[4.5]decan-7-yl}ethan-1-one

• ChemBase ID: 329046
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: N1(C(=O)COc2cc(Cl)ccc2)CC2(CNCC2)CCC1
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C16H21ClN2O2/c17-13-3-1-4-14(9-13)21-10-15(20)19-8-2-5-16(12-19)6-7-18-11-16/h1,3-4,9,18H,2,5-8,10-12H2
• InChIKey: RWKZLQQVGCXAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)-1-{2,7-diazaspiro[4.5]decan-7-yl}ethan-1-one
• IUPAC Traditional name: 2-(3-chlorophenoxy)-1-{2,7-diazaspiro[4.5]decan-7-yl}ethanone
• Synonyms: 7-[(3-chlorophenoxy)acetyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.581102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5370437
• LogD (pH = 7.4): -1.3903382
• Log P: 1.7027464
• Molar Refractivity: 82.5131 cm^3
• Polarizability: 32.57425 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.38
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3