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

• ChemBase ID: 659627
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(CCS(=O)(=O)c2ccccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H28N2O4S/c1-25-14-12-21-10-5-8-19(18(21)22)9-11-20(16-19)13-15-26(23,24)17-6-3-2-4-7-17/h2-4,6-7H,5,8-16H2,1H3
• InChIKey: QGJFIAGFUWDMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.20903
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0438412
• LogD (pH = 7.4): 0.56799924
• Log P: 0.8893216
• Molar Refractivity: 101.2405 cm^3
• Polarizability: 40.391903 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.22
• LOG S: -3.02
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7