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

• ChemBase ID: 854065
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2nccc(n2)N)CCC1=O
• InChI: InChI=1S/C15H23N5O2/c16-12-3-6-17-14(18-12)20-7-1-4-15(11-20)5-2-13(22)19(10-15)8-9-21/h3,6,21H,1-2,4-5,7-11H2,(H2,16,17,18)
• InChIKey: ICIIIJXFGFSQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3099831
• LogD (pH = 7.4): -0.23411174
• Log P: -0.047554296
• Molar Refractivity: 85.4112 cm^3
• Polarizability: 31.484686 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.15
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3