N-(2-methyl-1,3-benzothiazol-5-yl)-6-[2-(pyrimidin-2-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 458920
• Molecular Formular: C22H23N5O2S2
• Molecular Mass: 453.58032
• Monoisotopic Mass: 453.129317
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(C(=O)CSc1ncccn1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CSc1ncccn1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C22H23N5O2S2/c1-14-25-17-11-15(3-4-18(17)31-14)26-20(29)16-12-22(16)5-9-27(10-6-22)19(28)13-30-21-23-7-2-8-24-21/h2-4,7-8,11,16H,5-6,9-10,12-13H2,1H3,(H,26,29)
• InChIKey: QYKUNVJGSHQXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-5-yl)-6-[2-(pyrimidin-2-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-5-yl)-6-[2-(pyrimidin-2-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(2-pyrimidinylthio)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501909
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0565655
• LogD (pH = 7.4): 2.0578246
• Log P: 2.057841
• Molar Refractivity: 122.6671 cm^3
• Polarizability: 47.636337 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -5.85
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5