4-(2-methanesulfonylethyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 609679
• Molecular Formular: C14H27N3O3S
• Molecular Mass: 317.44748
• Monoisotopic Mass: 317.17731274
• SMILES: S(=O)(=O)(CCN1CC2(N(CC1)C)CCN(C(=O)CC2)C)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)CCS(=O)(=O)C
• InChI: InChI=1S/C14H27N3O3S/c1-15-7-6-14(5-4-13(15)18)12-17(9-8-16(14)2)10-11-21(3,19)20/h4-12H2,1-3H3
• InChIKey: BKSMVRMOJURYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methanesulfonylethyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(2-methanesulfonylethyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1,9-dimethyl-4-[2-(methylsulfonyl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.41921
• LogD (pH = 7.4): -1.9601696
• Log P: -1.7669811
• Molar Refractivity: 83.7164 cm^3
• Polarizability: 33.521328 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.12
• LOG S: -1.87
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3