2-benzyl-8-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 523301
• Molecular Formular: C24H34N4
• Molecular Mass: 378.55356
• Monoisotopic Mass: 378.27834711
• SMILES: n1c(nccc1CN1CC2(CN(Cc3ccccc3)CCC2)CCC1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCCC2(C1)CCCN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C24H34N4/c1-20(2)23-25-13-10-22(26-23)17-28-15-7-12-24(19-28)11-6-14-27(18-24)16-21-8-4-3-5-9-21/h3-5,8-10,13,20H,6-7,11-12,14-19H2,1-2H3
• InChIKey: IJKHPTSRNAUSQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37384823
• LogD (pH = 7.4): 2.374267
• Log P: 4.5521464
• Molar Refractivity: 116.5638 cm^3
• Polarizability: 45.475277 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: 3.11
• LOG S: -3.61
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5