6-(1,3-benzothiazol-2-ylmethyl)-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 539869
• Molecular Formular: C22H24N4OS
• Molecular Mass: 392.51716
• Monoisotopic Mass: 392.16708241
• SMILES: C12(C(C1)C(=O)NCc1cnccc1)CCN(Cc1nc3c(s1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1nc2c(s1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C22H24N4OS/c27-21(24-14-16-4-3-9-23-13-16)17-12-22(17)7-10-26(11-8-22)15-20-25-18-5-1-2-6-19(18)28-20/h1-6,9,13,17H,7-8,10-12,14-15H2,(H,24,27)
• InChIKey: JLPUENZIDBWQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,3-benzothiazol-2-ylmethyl)-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(1,3-benzothiazol-2-ylmethyl)-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1,3-benzothiazol-2-ylmethyl)-N-(3-pyridinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.127449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.018625716
• LogD (pH = 7.4): 1.7880244
• Log P: 2.2480202
• Molar Refractivity: 109.7764 cm^3
• Polarizability: 44.012592 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.5
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5