2-{[3-(cyclopentyloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 634552
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: C12(C(=O)NCCC2)CN(Cc2cc(OC3CCCC3)ccc2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C20H28N2O2/c23-19-20(9-4-11-21-19)10-12-22(15-20)14-16-5-3-8-18(13-16)24-17-6-1-2-7-17/h3,5,8,13,17H,1-2,4,6-7,9-12,14-15H2,(H,21,23)
• InChIKey: QYVJEUHJNDTSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(cyclopentyloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-{[3-(cyclopentyloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[3-(cyclopentyloxy)benzyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.270323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51371765
• LogD (pH = 7.4): 0.85537547
• Log P: 2.8399062
• Molar Refractivity: 95.1933 cm^3
• Polarizability: 37.33203 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: 2.23
• LOG S: -3.5
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4