6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 430652
• Molecular Formular: C23H26N4OS
• Molecular Mass: 406.54374
• Monoisotopic Mass: 406.18273247
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)nsn2)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H26N4OS/c1-15-9-16(2)11-18(10-15)24-22(28)19-13-23(19)5-7-27(8-6-23)14-17-3-4-20-21(12-17)26-29-25-20/h3-4,9-12,19H,5-8,13-14H2,1-2H3,(H,24,28)
• InChIKey: WPJVLGNJCYBMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3598151
• LogD (pH = 7.4): 4.107264
• Log P: 4.715867
• Molar Refractivity: 119.0462 cm^3
• Polarizability: 45.757103 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -5.24
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4