7-(2-cyclohexylethyl)-2-(pyridine-3-sulfonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 332733
• Molecular Formular: C21H33N3O2S
• Molecular Mass: 391.57062
• Monoisotopic Mass: 391.22934831
• SMILES: S(=O)(=O)(N1CC2(CN(CCC3CCCCC3)CCC2)CC1)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C21H33N3O2S/c25-27(26,20-8-4-12-22-16-20)24-15-11-21(18-24)10-5-13-23(17-21)14-9-19-6-2-1-3-7-19/h4,8,12,16,19H,1-3,5-7,9-11,13-15,17-18H2
• InChIKey: OORPIPUXEIKYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-cyclohexylethyl)-2-(pyridine-3-sulfonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(2-cyclohexylethyl)-2-(pyridine-3-sulfonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2-cyclohexylethyl)-2-(3-pyridinylsulfonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4031773
• LogD (pH = 7.4): 1.1492039
• Log P: 2.8376367
• Molar Refractivity: 109.057 cm^3
• Polarizability: 43.508453 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.43
• LOG S: -4.83
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4