8-(1,3-benzothiazole-6-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 794353
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: N1(C(=O)c2cc3scnc3cc2)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2ccc3c(c2)scn3)CCC1=O
• InChI: InChI=1S/C20H25N3O3S/c1-26-10-9-22-12-20(7-5-18(22)24)6-2-8-23(13-20)19(25)15-3-4-16-17(11-15)27-14-21-16/h3-4,11,14H,2,5-10,12-13H2,1H3
• InChIKey: ZPYAGHCHIHUBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzothiazole-6-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1,3-benzothiazole-6-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(1,3-benzothiazol-6-ylcarbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.57
• LOG S: -2.51
• Polar Surface Area: 62.74 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4048657
• LogD (pH = 7.4): 1.4049386
• Log P: 1.4049395
• Molar Refractivity: 104.0521 cm^3
• Polarizability: 41.01391 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4