8-(3-methoxybenzenesulfonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 664212
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C16H22N2O5S/c1-23-12-3-2-4-13(9-12)24(21,22)18-7-5-16(6-8-18)10-14(15(19)20)17-11-16/h2-4,9,14,17H,5-8,10-11H2,1H3,(H,19,20)
• InChIKey: AOKRPQWLXAUKPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-methoxybenzenesulfonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(3-methoxybenzenesulfonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(3-methoxyphenyl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9570652
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9037741
• LogD (pH = 7.4): -1.9038485
• Log P: -1.9037694
• Molar Refractivity: 87.9433 cm^3
• Polarizability: 35.35123 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.27
• LOG S: -4.94
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3