3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-sulfonyl}-N-methylbenzamide

• ChemBase ID: 661121
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(N1CC2(OCC1)CNCCOC2)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C16H23N3O5S/c1-17-15(20)13-3-2-4-14(9-13)25(21,22)19-6-8-24-16(11-19)10-18-5-7-23-12-16/h2-4,9,18H,5-8,10-12H2,1H3,(H,17,20)
• InChIKey: WGVGLMNQBWJAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-sulfonyl}-N-methylbenzamide
• IUPAC Traditional name: 3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-sulfonyl}-N-methylbenzamide
• Synonyms: 3-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylsulfonyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913005
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7411544
• LogD (pH = 7.4): -2.2492251
• Log P: -0.7169235
• Molar Refractivity: 92.4176 cm^3
• Polarizability: 36.55711 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.01
• LOG S: -3.21
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 2