1-(4-{[8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 579016
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: c1(scc(c1)CN1C2(CCN(c3ncccc3)CC2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC21CCN(CC2)c1ccccn1
• InChI: InChI=1S/C20H25N3OS/c1-16(24)18-13-17(15-25-18)14-23-10-4-6-20(23)7-11-22(12-8-20)19-5-2-3-9-21-19/h2-3,5,9,13,15H,4,6-8,10-12,14H2,1H3
• InChIKey: SNGOXWKYPBTMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[8-(2-pyridinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913743
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24265142
• LogD (pH = 7.4): 2.1952977
• Log P: 3.009449
• Molar Refractivity: 103.4302 cm^3
• Polarizability: 39.204483 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -2.8
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4