2-[2-(benzenesulfonyl)ethyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 763564
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(CCS(=O)(=O)c2ccccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CCS(=O)(=O)c1ccccc1)CC1CC1
• InChI: InChI=1S/C20H28N2O3S/c23-19-20(9-4-11-22(19)15-17-7-8-17)10-12-21(16-20)13-14-26(24,25)18-5-2-1-3-6-18/h1-3,5-6,17H,4,7-16H2
• InChIKey: KBIKMVPWFOZPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzenesulfonyl)ethyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-(benzenesulfonyl)ethyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(cyclopropylmethyl)-2-[2-(phenylsulfonyl)ethyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.20903
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21628961
• LogD (pH = 7.4): 1.3955518
• Log P: 1.7168744
• Molar Refractivity: 102.139 cm^3
• Polarizability: 40.79901 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -3.75
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6