2-(2,5-dimethylfuran-3-carbonyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 320070
• Molecular Formular: C23H29FN2O3
• Molecular Mass: 400.4863632
• Monoisotopic Mass: 400.21622102
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(ccc(c4)OC)F)CCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cc(oc1C)C)F
• InChI: InChI=1S/C23H29FN2O3/c1-16-11-20(17(2)29-16)22(27)26-10-8-23(15-26)7-4-9-25(14-23)13-18-12-19(28-3)5-6-21(18)24/h5-6,11-12H,4,7-10,13-15H2,1-3H3
• InChIKey: DCNJUTQFIPJARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylfuran-3-carbonyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(2,5-dimethylfuran-3-carbonyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(2,5-dimethyl-3-furoyl)-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9221035
• LogD (pH = 7.4): 2.6164808
• Log P: 3.0678926
• Molar Refractivity: 111.8164 cm^3
• Polarizability: 41.98849 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -3.9
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3