9-(2-methoxybenzenesulfonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 702473
• Molecular Formular: C16H23NO5S
• Molecular Mass: 341.42252
• Monoisotopic Mass: 341.12969384
• SMILES: S(=O)(=O)(c1c(OC)cccc1)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H23NO5S/c1-21-13-5-2-3-6-14(13)23(19,20)17-10-8-16(9-11-17)15(18)7-4-12-22-16/h2-3,5-6,15,18H,4,7-12H2,1H3
• InChIKey: WADWRRFKWCTXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-methoxybenzenesulfonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-(2-methoxybenzenesulfonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[(2-methoxyphenyl)sulfonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.14

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.986152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5293748
• LogD (pH = 7.4): 0.52937466
• Log P: 0.5293748
• Molar Refractivity: 86.3411 cm^3
• Polarizability: 34.608074 Å^3
• Polar Surface Area: 76.07 Å^2