methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 373146
• Molecular Formular: C24H29N3O6S
• Molecular Mass: 487.56856
• Monoisotopic Mass: 487.17770666
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)Cc1nc(sc1)c1ccccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)Cc1csc(n1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C24H29N3O6S/c1-31-12-13-33-27-21(29)15-19(23(30)32-2)24(27)8-10-26(11-9-24)20(28)14-18-16-34-22(25-18)17-6-4-3-5-7-17/h3-7,16,19H,8-15H2,1-2H3
• InChIKey: BUPCVQDOULVLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(2-methoxyethoxy)-2-oxo-8-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.863646
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3538133
• LogD (pH = 7.4): 1.3539606
• Log P: 1.3539625
• Molar Refractivity: 134.6751 cm^3
• Polarizability: 49.191074 Å^3
• Polar Surface Area: 98.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.09
• LOG S: -4.54
• Polar Surface Area: 98.27 Å^2
• Rotatable Bonds: 9