4-({2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}sulfonyl)benzonitrile

• ChemBase ID: 487842
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H28N4O3S/c1-22(2)13-14-23-16-20(8-7-19(23)25)9-11-24(12-10-20)28(26,27)18-5-3-17(15-21)4-6-18/h3-6H,7-14,16H2,1-2H3
• InChIKey: UXXCLZYCTXJSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}sulfonyl)benzonitrile
• IUPAC Traditional name: 4-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-ylsulfonyl}benzonitrile
• Synonyms: 4-({2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}sulfonyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0687642
• LogD (pH = 7.4): -0.31345046
• Log P: 0.78591275
• Molar Refractivity: 108.9121 cm^3
• Polarizability: 42.668484 Å^3
• Polar Surface Area: 84.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -3.87
• Polar Surface Area: 84.72 Å^2
• Rotatable Bonds: 4