9-(4-fluorobenzenesulfonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 331791
• Molecular Formular: C18H23FN2O3S
• Molecular Mass: 366.4502232
• Monoisotopic Mass: 366.14134183
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)CC=C)CC1)c1ccc(cc1)F
• Canonical SMILES: C=CCN1CC2(CCN(CC2)S(=O)(=O)c2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C18H23FN2O3S/c1-2-11-20-14-18(8-7-17(20)22)9-12-21(13-10-18)25(23,24)16-5-3-15(19)4-6-16/h2-6H,1,7-14H2
• InChIKey: FVMDTSGYXHVBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-fluorobenzenesulfonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(4-fluorobenzenesulfonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-[(4-fluorophenyl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7851236
• LogD (pH = 7.4): 1.7851238
• Log P: 1.7851238
• Molar Refractivity: 94.5505 cm^3
• Polarizability: 36.919727 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -4.25
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3