2-benzyl-8-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 832713
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cnc(nc1)SC)CC2)Cc1ccccc1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2S/c1-28-20-22-12-17(13-23-20)19(27)24-9-7-21(8-10-24)11-18(26)25(15-21)14-16-5-3-2-4-6-16/h2-6,12-13H,7-11,14-15H2,1H3
• InChIKey: ZICFXAVMPBAARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-benzyl-8-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-benzyl-8-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8191757
• LogD (pH = 7.4): 1.8191788
• Log P: 1.8191788
• Molar Refractivity: 111.4727 cm^3
• Polarizability: 42.218174 Å^3
• Polar Surface Area: 66.4 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: 1.39
• LOG S: -3.28
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4