9-[2-(pyridin-4-yl)ethanesulfonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 774692
• Molecular Formular: C17H27N3O2S
• Molecular Mass: 337.48018
• Monoisotopic Mass: 337.18239812
• SMILES: S(=O)(=O)(N1CCC2(CCC1)CCNCC2)CCc1ccncc1
• Canonical SMILES: O=S(=O)(N1CCCC2(CC1)CCNCC2)CCc1ccncc1
• InChI: InChI=1S/C17H27N3O2S/c21-23(22,15-4-16-2-9-18-10-3-16)20-13-1-5-17(8-14-20)6-11-19-12-7-17/h2-3,9-10,19H,1,4-8,11-15H2
• InChIKey: UNUYSZQYDWLTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(pyridin-4-yl)ethanesulfonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-[2-(pyridin-4-yl)ethanesulfonyl]-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-[(2-pyridin-4-ylethyl)sulfonyl]-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7454364
• LogD (pH = 7.4): -2.1577153
• Log P: 0.6018105
• Molar Refractivity: 92.1917 cm^3
• Polarizability: 36.90646 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -0.82
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3