8-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 321040
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1CCC2(CC(=O)NC2)CC1)c1cc2n(c(=O)n(c2cc1)C)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H22N4O4S/c1-19-13-4-3-12(9-14(13)20(2)16(19)23)26(24,25)21-7-5-17(6-8-21)10-15(22)18-11-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,22)
• InChIKey: OJYCNPXGSCMPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-ylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.48395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49491042
• LogD (pH = 7.4): -0.49491066
• Log P: -0.49491033
• Molar Refractivity: 95.8423 cm^3
• Polarizability: 37.297237 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.39
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 1