1-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 528733
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H27N3O2/c23-18(22-12-13-24-19(15-22)7-1-2-8-19)17(21-10-3-4-11-21)16-6-5-9-20-14-16/h5-6,9,14,17H,1-4,7-8,10-13,15H2
• InChIKey: XAZAPYRIHFYEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• Synonyms: 9-[3-pyridinyl(1-pyrrolidinyl)acetyl]-6-oxa-9-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26361334
• LogD (pH = 7.4): 1.2579161
• Log P: 1.4930868
• Molar Refractivity: 92.8076 cm^3
• Polarizability: 36.447018 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -1.97
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3