11-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 512992
• Molecular Formular: C19H28FN3
• Molecular Mass: 317.4441232
• Monoisotopic Mass: 317.22672613
• SMILES: C12(N(CCCN(C1)C/C=C/c1ccc(F)cc1)C)CCNCC2
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C19H28FN3/c1-22-13-3-15-23(16-19(22)9-11-21-12-10-19)14-2-4-17-5-7-18(20)8-6-17/h2,4-8,21H,3,9-16H2,1H3/b4-2+
• InChIKey: IZAOCOQJSSFZEN-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.4972496
• LogD (pH = 7.4): -2.5977385
• Log P: 2.1418664
• Molar Refractivity: 96.0972 cm^3
• Polarizability: 36.882828 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.02
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3