8-[2-(benzenesulfonyl)ethyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 407497
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(CCN1CCC2(OC(=O)N(C2)C)CCC1)c1ccccc1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H24N2O4S/c1-18-14-17(23-16(18)20)8-5-10-19(11-9-17)12-13-24(21,22)15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3
• InChIKey: WSZBTCTUUGRLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(benzenesulfonyl)ethyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[2-(benzenesulfonyl)ethyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 3-methyl-8-[2-(phenylsulfonyl)ethyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.209496
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.28711334
• LogD (pH = 7.4): 1.0075548
• Log P: 1.1269861
• Molar Refractivity: 91.4952 cm^3
• Polarizability: 36.719734 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -2.03
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4