9-(2,1,3-benzoxadiazole-4-sulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 323534
• Molecular Formular: C14H17N5O4S
• Molecular Mass: 351.38088
• Monoisotopic Mass: 351.10012505
• SMILES: S(=O)(=O)(c1c2c(non2)ccc1)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)S(=O)(=O)c1cccc2c1non2
• InChI: InChI=1S/C14H17N5O4S/c20-13-14(16-7-6-15-13)4-8-19(9-5-14)24(21,22)11-3-1-2-10-12(11)18-23-17-10/h1-3,16H,4-9H2,(H,15,20)
• InChIKey: VDKTWMYNAVIAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,1,3-benzoxadiazole-4-sulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(2,1,3-benzoxadiazole-4-sulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.245833
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7175486
• LogD (pH = 7.4): -1.2379028
• Log P: -1.0282514
• Molar Refractivity: 85.1168 cm^3
• Polarizability: 34.35886 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.16
• LOG S: -2.94
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 1