ethyl 4-[6-(2,1,3-benzothiadiazol-5-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase ID: 676024
• Molecular Formular: C23H31N5O3S
• Molecular Mass: 457.58894
• Monoisotopic Mass: 457.21476088
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H31N5O3S/c1-2-31-22(30)28-9-5-17(6-10-28)24-21(29)18-14-23(18)7-11-27(12-8-23)15-16-3-4-19-20(13-16)26-32-25-19/h3-4,13,17-18H,2,5-12,14-15H2,1H3,(H,24,29)
• InChIKey: QTXOELHOILNLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[6-(2,1,3-benzothiadiazol-5-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[6-(2,1,3-benzothiadiazol-5-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• Synonyms: ethyl 4-({[6-(2,1,3-benzothiadiazol-5-ylmethyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.554177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45479795
• LogD (pH = 7.4): 1.2926521
• Log P: 1.9012556
• Molar Refractivity: 123.4999 cm^3
• Polarizability: 48.56146 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -4.65
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4