2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane

• ChemBase ID: 504984
• Molecular Formular: C13H21ClN4O2S
• Molecular Mass: 332.84944
• Monoisotopic Mass: 332.10737461
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC2(CC1)CCNCC2
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1CCC2(C1)CCNCC2)Cl)C
• InChI: InChI=1S/C13H21ClN4O2S/c1-10-11(12(14)17(2)16-10)21(19,20)18-8-5-13(9-18)3-6-15-7-4-13/h15H,3-9H2,1-2H3
• InChIKey: WPXAALJXIQMWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-2,8-diazaspiro[4.5]decane
• Synonyms: 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3062754
• LogD (pH = 7.4): -2.6188152
• Log P: -0.08625882
• Molar Refractivity: 93.951 cm^3
• Polarizability: 32.76685 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -1.74
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 1