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

• ChemBase ID: 364981
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)C(C)C)CCC1
• Canonical SMILES: CC(N1CC2(CCCN(C2)c2nccc(n2)N)CCC1=O)C
• InChI: InChI=1S/C16H25N5O/c1-12(2)21-11-16(7-4-14(21)22)6-3-9-20(10-16)15-18-8-5-13(17)19-15/h5,8,12H,3-4,6-7,9-11H2,1-2H3,(H2,17,18,19)
• InChIKey: XMIPBIBFPXBGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15350176
• LogD (pH = 7.4): 1.2293732
• Log P: 1.4159307
• Molar Refractivity: 88.2863 cm^3
• Polarizability: 32.673462 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.43