3-[(3-ethenylphenyl)methyl]-9-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 710640
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: C(=O)(N1CCC2(CC1)CCN(Cc1cc(C=C)ccc1)CC2)c1occc1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC2(CC1)CCN(CC2)C(=O)c1ccco1
• InChI: InChI=1S/C23H28N2O2/c1-2-19-5-3-6-20(17-19)18-24-12-8-23(9-13-24)10-14-25(15-11-23)22(26)21-7-4-16-27-21/h2-7,16-17H,1,8-15,18H2
• InChIKey: WXORAVYIOTYXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-ethenylphenyl)methyl]-9-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-[(3-ethenylphenyl)methyl]-9-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-(2-furoyl)-9-(3-vinylbenzyl)-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45841393
• LogD (pH = 7.4): 2.168119
• Log P: 3.473196
• Molar Refractivity: 109.3102 cm^3
• Polarizability: 41.628254 Å^3
• Polar Surface Area: 36.69 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -4.71
• Polar Surface Area: 36.69 Å^2