3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 866134
• Molecular Formular: C19H26FN3O
• Molecular Mass: 331.4276432
• Monoisotopic Mass: 331.20599069
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C19H26FN3O/c1-22-12-3-11-21-18(24)19(22)9-14-23(15-10-19)13-2-4-16-5-7-17(20)8-6-16/h2,4-8H,3,9-15H2,1H3,(H,21,24)/b4-2+
• InChIKey: ZHBGDQSJMUCPQM-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3735695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1852777
• LogD (pH = 7.4): 0.33644342
• Log P: 1.7053651
• Molar Refractivity: 96.3265 cm^3
• Polarizability: 36.552814 Å^3
• Polar Surface Area: 35.58 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: 1.96
• LOG S: -3.29
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3