2-methyl-9-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 860725
• Molecular Formular: C22H30N4S
• Molecular Mass: 382.5654
• Monoisotopic Mass: 382.21911798
• SMILES: c1(ncc(CN2CCC3(CC(CN(C3)C)c3ccccc3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C22H30N4S/c1-25-16-20(19-6-4-3-5-7-19)12-22(17-25)8-10-26(11-9-22)15-18-13-23-21(27-2)24-14-18/h3-7,13-14,20H,8-12,15-17H2,1-2H3
• InChIKey: BVUDPCWLGOBYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-methyl-9-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-methyl-9-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2241015
• LogD (pH = 7.4): 0.7158076
• Log P: 3.6333556
• Molar Refractivity: 116.0731 cm^3
• Polarizability: 44.851467 Å^3
• Polar Surface Area: 32.26 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: 3.38
• LOG S: -3.87
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4