1-(benzyloxy)-8-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 438629
• Molecular Formular: C21H25N3O3S2
• Molecular Mass: 431.5715
• Monoisotopic Mass: 431.13373368
• SMILES: N1(C2(CCN(C(=O)CSc3nc(cs3)C)CC2)CCC1=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N2OCc1ccccc1)CSc1scc(n1)C
• InChI: InChI=1S/C21H25N3O3S2/c1-16-14-28-20(22-16)29-15-19(26)23-11-9-21(10-12-23)8-7-18(25)24(21)27-13-17-5-3-2-4-6-17/h2-6,14H,7-13,15H2,1H3
• InChIKey: XKRMGWAMNHDZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-8-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 1-(benzyloxy)-8-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 1-(benzyloxy)-8-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.760105
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1629431
• LogD (pH = 7.4): 2.1629825
• Log P: 2.162983
• Molar Refractivity: 114.4079 cm^3
• Polarizability: 44.472897 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.15
• LOG S: -5.04
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6