3-{9-oxa-2-azaspiro[5.5]undecane-2-sulfonyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 782885
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S(=O)(=O)(N1CC2(CCC1)CCOCC2)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)N1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C19H26N2O4S/c1-2-10-20-18(22)16-5-3-6-17(14-16)26(23,24)21-11-4-7-19(15-21)8-12-25-13-9-19/h2-3,5-6,14H,1,4,7-13,15H2,(H,20,22)
• InChIKey: VZYZFPOTYZVXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{9-oxa-2-azaspiro[5.5]undecane-2-sulfonyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-{9-oxa-2-azaspiro[5.5]undecane-2-sulfonyl}-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-3-(9-oxa-2-azaspiro[5.5]undec-2-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6030183
• LogD (pH = 7.4): 1.6030183
• Log P: 1.6030184
• Molar Refractivity: 101.7081 cm^3
• Polarizability: 39.5497 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.87
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4