6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 428824
• Molecular Formular: C23H24ClN3O2S
• Molecular Mass: 441.97356
• Monoisotopic Mass: 441.1277757
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cc(Cl)ccc1O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C23H24ClN3O2S/c1-14-25-19-11-17(3-5-21(19)30-14)26-22(29)18-12-23(18)6-8-27(9-7-23)13-15-10-16(24)2-4-20(15)28/h2-5,10-11,18,28H,6-9,12-13H2,1H3,(H,26,29)
• InChIKey: FVSQBZJNHCRBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(5-chloro-2-hydroxybenzyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.699717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2792251
• LogD (pH = 7.4): 2.9016647
• Log P: 3.176191
• Molar Refractivity: 120.7785 cm^3
• Polarizability: 47.26977 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.76
• LOG S: -5.58
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4