6-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 780515
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: S(=O)(=O)(N1CC2(CC1)CNCCC2)c1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: O=c1[nH]c2c(o1)cc(cc2)S(=O)(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C15H19N3O4S/c19-14-17-12-3-2-11(8-13(12)22-14)23(20,21)18-7-5-15(10-18)4-1-6-16-9-15/h2-3,8,16H,1,4-7,9-10H2,(H,17,19)
• InChIKey: CPNKWFUKTDXWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-3H-1,3-benzoxazol-2-one
• Synonyms: 6-(2,7-diazaspiro[4.5]dec-2-ylsulfonyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.180199
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.669834
• LogD (pH = 7.4): -1.9807049
• Log P: -0.45631143
• Molar Refractivity: 85.7024 cm^3
• Polarizability: 33.455334 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.64
• LOG S: -2.05
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 1