9-ethyl-4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 486539
• Molecular Formular: C21H30FN3O
• Molecular Mass: 359.4808032
• Monoisotopic Mass: 359.23729082
• SMILES: C12(N(CCN(C1)C/C=C/c1ccc(F)cc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(C/C=C/c1ccc(cc1)F)CCN2C
• InChI: InChI=1S/C21H30FN3O/c1-3-25-14-12-21(11-10-20(25)26)17-24(16-15-23(21)2)13-4-5-18-6-8-19(22)9-7-18/h4-9H,3,10-17H2,1-2H3/b5-4+
• InChIKey: VYICFIDTXYJQMF-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-ethyl-4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-ethyl-4-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.78517383
• LogD (pH = 7.4): 0.8358371
• Log P: 2.3872252
• Molar Refractivity: 105.5452 cm^3
• Polarizability: 40.235924 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.96
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4