9-[(3-ethenylphenyl)methyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 693992
• Molecular Formular: C19H28N2
• Molecular Mass: 284.43902
• Monoisotopic Mass: 284.22524891
• SMILES: N1(Cc2cc(C=C)ccc2)CCC2(CCC1)CCNCC2
• Canonical SMILES: C=Cc1cccc(c1)CN1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H28N2/c1-2-17-5-3-6-18(15-17)16-21-13-4-7-19(10-14-21)8-11-20-12-9-19/h2-3,5-6,15,20H,1,4,7-14,16H2
• InChIKey: FDWBAMFQFMUYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3-ethenylphenyl)methyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-[(3-ethenylphenyl)methyl]-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-(3-vinylbenzyl)-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.864537
• LogD (pH = 7.4): -0.6867322
• Log P: 3.3934014
• Molar Refractivity: 91.2839 cm^3
• Polarizability: 35.782486 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.42
• LOG S: -3.19
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3