3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-2H-1λ6,2-benzothiazine-1,1-dione

• ChemBase ID: 843428
• Molecular Formular: C19H25N3O4S
• Molecular Mass: 391.4845
• Monoisotopic Mass: 391.1565773
• SMILES: S1(=O)(=O)NC(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)Cc2c1cccc2
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C1Cc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C19H25N3O4S/c1-2-21-13-19(12-17(21)23)7-9-22(10-8-19)18(24)15-11-14-5-3-4-6-16(14)27(25,26)20-15/h3-6,15,20H,2,7-13H2,1H3
• InChIKey: JTHUGSUIXNFPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• IUPAC Traditional name: 3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• Synonyms: 8-[(1,1-dioxido-3,4-dihydro-2H-1,2-benzothiazin-3-yl)carbonyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.030803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.030038668
• LogD (pH = 7.4): -0.030926246
• Log P: -0.030027097
• Molar Refractivity: 101.1774 cm^3
• Polarizability: 39.826748 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -2.87
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2