8-(4-aminopyrimidin-2-yl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 753886
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)c2nccc(n2)N)CCC1=O
• InChI: InChI=1S/C15H23N5O/c1-2-19-10-15(7-4-13(19)21)6-3-9-20(11-15)14-17-8-5-12(16)18-14/h5,8H,2-4,6-7,9-11H2,1H3,(H2,16,17,18)
• InChIKey: DEXZFZMMXNHELE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(4-amino-2-pyrimidinyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26307318
• LogD (pH = 7.4): 0.81279826
• Log P: 0.9993557
• Molar Refractivity: 83.8675 cm^3
• Polarizability: 30.836227 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.03
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2