2-[2-(4-chlorophenoxy)ethyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 608912
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: C12(C(=O)NCCC2)CN(CC1)CCOc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OCCN1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C16H21ClN2O2/c17-13-2-4-14(5-3-13)21-11-10-19-9-7-16(12-19)6-1-8-18-15(16)20/h2-5H,1,6-12H2,(H,18,20)
• InChIKey: DSOKZUKQAKVQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenoxy)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-(4-chlorophenoxy)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[2-(4-chlorophenoxy)ethyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.195367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1806426
• LogD (pH = 7.4): 0.20317377
• Log P: 2.1664968
• Molar Refractivity: 83.0613 cm^3
• Polarizability: 32.565662 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.02
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4