8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 480070
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c12c(nsn1)ccc(c2)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H18N4O2S/c20-14-16-10-15(21-14)4-1-6-19(7-5-15)9-11-2-3-12-13(8-11)18-22-17-12/h2-3,8H,1,4-7,9-10H2,(H,16,20)
• InChIKey: QLNAMILWAGESGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70925254
• LogD (pH = 7.4): 1.0640122
• Log P: 1.9771936
• Molar Refractivity: 84.0975 cm^3
• Polarizability: 33.343975 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -2.15
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2