7-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 854961
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1cc2c(nsn2)cc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccc3c(c1)nsn3)COCC2
• InChI: InChI=1S/C15H17N3O2S/c19-14-3-4-15(5-6-20-10-15)9-18(14)8-11-1-2-12-13(7-11)17-21-16-12/h1-2,7H,3-6,8-10H2
• InChIKey: BIIGHOMZSVSQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5885335
• LogD (pH = 7.4): 1.5885338
• Log P: 1.5885338
• Molar Refractivity: 80.5146 cm^3
• Polarizability: 31.814987 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -2.64
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2