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

• ChemBase ID: 411859
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C24H28N4O2S/c1-30-22-5-3-2-4-18(22)8-11-25-23(29)19-15-24(19)9-12-28(13-10-24)16-17-6-7-20-21(14-17)27-31-26-20/h2-7,14,19H,8-13,15-16H2,1H3,(H,25,29)
• InChIKey: HGBUFMHWYSNPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.644864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1708665
• LogD (pH = 7.4): 2.9183156
• Log P: 3.5269191
• Molar Refractivity: 123.2362 cm^3
• Polarizability: 48.434048 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -4.24
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6