7-(2,5-dimethylfuran-3-carbonyl)-2-[(2E)-hex-2-en-1-yl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 656991
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: c1(C(=O)N2CC3(CN(CC3)C/C=C/CCC)CCC2)c(oc(c1)C)C
• Canonical SMILES: CCC/C=C/CN1CCC2(C1)CCCN(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C21H32N2O2/c1-4-5-6-7-11-22-13-10-21(15-22)9-8-12-23(16-21)20(24)19-14-17(2)25-18(19)3/h6-7,14H,4-5,8-13,15-16H2,1-3H3/b7-6+
• InChIKey: YFBBBJSXIZMISH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,5-dimethylfuran-3-carbonyl)-2-[(2E)-hex-2-en-1-yl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(2,5-dimethylfuran-3-carbonyl)-2-[(2E)-hex-2-en-1-yl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,5-dimethyl-3-furoyl)-2-[(2E)-hex-2-en-1-yl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31574512
• LogD (pH = 7.4): 2.0102708
• Log P: 3.3654108
• Molar Refractivity: 104.5624 cm^3
• Polarizability: 39.168613 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.38
• LOG S: -5.45
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5