1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 516853
• Molecular Formular: C22H33N3OS
• Molecular Mass: 387.58192
• Monoisotopic Mass: 387.23443369
• SMILES: N1(C(=O)CSc2ncccc2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)CSc1ccccn1
• InChI: InChI=1S/C22H33N3OS/c26-21(16-27-20-9-4-5-12-23-20)25-14-11-22(18-25)10-6-13-24(17-22)15-19-7-2-1-3-8-19/h4-5,9,12,19H,1-3,6-8,10-11,13-18H2
• InChIKey: YCAGCIMBRRLMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: 7-(cyclohexylmethyl)-2-[(2-pyridinylthio)acetyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.785496
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.023095842
• LogD (pH = 7.4): 0.8158009
• Log P: 3.4473727
• Molar Refractivity: 113.3479 cm^3
• Polarizability: 44.351208 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.22
• LOG S: -3.94
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5