7-[(3,4-difluorophenyl)methyl]-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 582277
• Molecular Formular: C21H26F2N2O3
• Molecular Mass: 392.4395464
• Monoisotopic Mass: 392.19114914
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N2O3/c1-15-19(28-10-9-27-15)20(26)25-8-6-21(14-25)5-2-7-24(13-21)12-16-3-4-17(22)18(23)11-16/h3-4,11H,2,5-10,12-14H2,1H3
• InChIKey: WAYXZERTBUWSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3,4-difluorophenyl)methyl]-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3,4-difluorophenyl)methyl]-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3,4-difluorobenzyl)-2-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35144973
• LogD (pH = 7.4): 1.327572
• Log P: 1.7484151
• Molar Refractivity: 104.0316 cm^3
• Polarizability: 39.031113 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.64
• LOG S: -4.38
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3