4-(benzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 370063
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1ccccc1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H25N3O3S/c1-18-11-10-17(9-8-16(18)21)14-20(13-12-19(17)2)24(22,23)15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3
• InChIKey: ISOQUTDRAOUJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(benzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1,9-dimethyl-4-(phenylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0821081
• LogD (pH = 7.4): 0.25503057
• Log P: 0.38978565
• Molar Refractivity: 93.6702 cm^3
• Polarizability: 37.151497 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -3.43
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1