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

• ChemBase ID: 693929
• Molecular Formular: C17H31N3O
• Molecular Mass: 293.44754
• Monoisotopic Mass: 293.24671263
• SMILES: N1(C(=O)CN2CCCCCCC2)CC2(CNCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCNC2)CN1CCCCCCC1
• InChI: InChI=1S/C17H31N3O/c21-16(13-19-10-4-2-1-3-5-11-19)20-12-6-7-17(15-20)8-9-18-14-17/h18H,1-15H2
• InChIKey: LGSWAPPNSVWDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.876748
• LogD (pH = 7.4): -2.9738293
• Log P: 1.2128001
• Molar Refractivity: 86.5192 cm^3
• Polarizability: 34.11747 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.44
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2