7-[(3,4-difluorophenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 734267
• Molecular Formular: C20H28F2N2S
• Molecular Mass: 366.5115264
• Monoisotopic Mass: 366.19412635
• SMILES: N1(CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1)C1CCSCC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)C1CCSCC1
• InChI: InChI=1S/C20H28F2N2S/c21-18-3-2-16(12-19(18)22)13-23-8-1-6-20(14-23)7-9-24(15-20)17-4-10-25-11-5-17/h2-3,12,17H,1,4-11,13-15H2
• InChIKey: FYJYEQJHQYZSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3,4-difluorophenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3,4-difluorophenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3,4-difluorobenzyl)-2-(tetrahydro-2H-thiopyran-4-yl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8129844
• LogD (pH = 7.4): 0.585958
• Log P: 3.600489
• Molar Refractivity: 102.2682 cm^3
• Polarizability: 39.338715 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.7
• LOG S: -3.53
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3