1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase ID: 682299
• Molecular Formular: C19H23N3S
• Molecular Mass: 325.47102
• Monoisotopic Mass: 325.16126875
• SMILES: c1(ncc(CN2CCC3(c4c(CC3)cccc4)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C19H23N3S/c1-23-18-20-12-15(13-21-18)14-22-10-8-19(9-11-22)7-6-16-4-2-3-5-17(16)19/h2-5,12-13H,6-11,14H2,1H3
• InChIKey: WMSBDIZHYWTNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC Traditional name: 1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]
• Synonyms: 1'-{[2-(methylthio)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.129275
• LogD (pH = 7.4): 2.894513
• Log P: 3.9190671
• Molar Refractivity: 98.4696 cm^3
• Polarizability: 37.711746 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -3.39
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3