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

• ChemBase ID: 513658
• Molecular Formular: C26H29N3O3S
• Molecular Mass: 463.59176
• Monoisotopic Mass: 463.1929628
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(C(=O)CCc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C26H29N3O3S/c1-17-27-21-15-19(8-9-23(21)33-17)28-25(31)20-16-26(20)11-13-29(14-12-26)24(30)10-7-18-5-3-4-6-22(18)32-2/h3-6,8-9,15,20H,7,10-14,16H2,1-2H3,(H,28,31)
• InChIKey: GGVZPXHNJGFUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4311333
• LogD (pH = 7.4): 3.432329
• Log P: 3.4323447
• Molar Refractivity: 129.4375 cm^3
• Polarizability: 50.69249 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -6.57
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5