7-[(3-methylphenyl)methyl]-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 596264
• Molecular Formular: C22H30N4S
• Molecular Mass: 382.5654
• Monoisotopic Mass: 382.21911798
• SMILES: c1(ncc(CN2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C22H30N4S/c1-18-5-3-6-19(11-18)14-25-9-4-7-22(16-25)8-10-26(17-22)15-20-12-23-21(27-2)24-13-20/h3,5-6,11-13H,4,7-10,14-17H2,1-2H3
• InChIKey: MZHJBDOKDHZSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylphenyl)methyl]-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3-methylphenyl)methyl]-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3-methylbenzyl)-2-{[2-(methylthio)-5-pyrimidinyl]methyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.27726957
• LogD (pH = 7.4): 1.853281
• Log P: 4.083812
• Molar Refractivity: 116.4053 cm^3
• Polarizability: 44.849434 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.06
• LOG S: -3.08
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4