4-(3-fluoro-4-methylbenzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 695604
• Molecular Formular: C18H26FN3O3S
• Molecular Mass: 383.4807432
• Monoisotopic Mass: 383.16789093
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1cc(c(cc1)C)F
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C18H26FN3O3S/c1-14-4-5-15(12-16(14)19)26(24,25)22-11-10-21(3)18(13-22)7-6-17(23)20(2)9-8-18/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: UXSCYFHALHVNPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluoro-4-methylbenzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(3-fluoro-4-methylbenzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(3-fluoro-4-methylphenyl)sulfonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38665205
• LogD (pH = 7.4): 0.9217487
• Log P: 1.0459089
• Molar Refractivity: 98.9278 cm^3
• Polarizability: 38.62538 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: 2.83
• LOG S: -4.41
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1