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

• ChemBase ID: 358531
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(CC(C)(C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC(C)(C)C)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C21H29N3OS/c1-14-22-17-11-15(5-6-18(17)26-14)23-19(25)16-12-21(16)7-9-24(10-8-21)13-20(2,3)4/h5-6,11,16H,7-10,12-13H2,1-4H3,(H,23,25)
• InChIKey: XBAUTSVRYHIMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5019655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30312002
• LogD (pH = 7.4): 1.5325954
• Log P: 3.706517
• Molar Refractivity: 107.5225 cm^3
• Polarizability: 42.59129 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.31
• LOG S: -4.75
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4