methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase ID: 840634
• Molecular Formular: C23H28N4O5S
• Molecular Mass: 472.55722
• Monoisotopic Mass: 472.17804102
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(cs1)c1ccccc1)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1scc(n1)c1ccccc1)CC(=O)OC
• InChI: InChI=1S/C23H28N4O5S/c1-31-13-12-27-22(30)26(15-20(28)32-2)21(29)23(27)8-10-25(11-9-23)14-19-24-18(16-33-19)17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3
• InChIKey: LVWTYEQTZSPOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• Synonyms: methyl {1-(2-methoxyethyl)-2,4-dioxo-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-3-yl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8420822
• LogD (pH = 7.4): 0.8569504
• Log P: 1.3184948
• Molar Refractivity: 122.1398 cm^3
• Polarizability: 48.81419 Å^3
• Polar Surface Area: 92.28 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: 1.99
• LOG S: -2.98
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 7