N-({8-[(2E)-3-phenylprop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzenesulfonamide

• ChemBase ID: 314648
• Molecular Formular: C24H30N2O3S
• Molecular Mass: 426.5716
• Monoisotopic Mass: 426.19771383
• SMILES: S(=O)(=O)(NCC1OC2(CCN(CC2)C/C=C/c2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCC1CCC2(O1)CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H30N2O3S/c27-30(28,23-11-5-2-6-12-23)25-20-22-13-14-24(29-22)15-18-26(19-16-24)17-7-10-21-8-3-1-4-9-21/h1-12,22,25H,13-20H2/b10-7+
• InChIKey: MYSLTNGUQJSSOT-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(2E)-3-phenylprop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzenesulfonamide
• IUPAC Traditional name: N-({8-[(2E)-3-phenylprop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzenesulfonamide
• Synonyms: N-({8-[(2E)-3-phenyl-2-propen-1-yl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.189503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5252736
• LogD (pH = 7.4): 2.2469397
• Log P: 3.3259218
• Molar Refractivity: 121.6392 cm^3
• Polarizability: 47.888054 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -5.32
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6