2-benzyl-8-(pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 392258
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: N1(c2ncncc2)CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: c1ccc(cc1)CN1CCCC2(C1)CCCN(C2)c1ccncn1
• InChI: InChI=1S/C20H26N4/c1-2-6-18(7-3-1)14-23-12-4-9-20(15-23)10-5-13-24(16-20)19-8-11-21-17-22-19/h1-3,6-8,11,17H,4-5,9-10,12-16H2
• InChIKey: BUNRGDIOVOJVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-(pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-benzyl-8-(pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-benzyl-8-pyrimidin-4-yl-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.09468434
• LogD (pH = 7.4): 1.8358425
• Log P: 3.469061
• Molar Refractivity: 99.4596 cm^3
• Polarizability: 37.771683 Å^3
• Polar Surface Area: 32.26 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: 2.87
• LOG S: -3.65
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3