3-{2-azaspiro[4.4]nonane-2-carbonyl}-N-(oxolan-3-yl)benzene-1-sulfonamide

• ChemBase ID: 838456
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)N2CC3(CC2)CCCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)N1CCC2(C1)CCCC2
• InChI: InChI=1S/C19H26N2O4S/c22-18(21-10-9-19(14-21)7-1-2-8-19)15-4-3-5-17(12-15)26(23,24)20-16-6-11-25-13-16/h3-5,12,16,20H,1-2,6-11,13-14H2
• InChIKey: HLPPRODITVHTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-azaspiro[4.4]nonane-2-carbonyl}-N-(oxolan-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-{2-azaspiro[4.4]nonane-2-carbonyl}-N-(oxolan-3-yl)benzenesulfonamide
• Synonyms: 3-(2-azaspiro[4.4]non-2-ylcarbonyl)-N-(tetrahydrofuran-3-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.863791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5763372
• LogD (pH = 7.4): 1.575034
• Log P: 1.576354
• Molar Refractivity: 99.405 cm^3
• Polarizability: 39.076736 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -3.08
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3