7-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 539239
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: n1c(N2CC3(OC(=O)NC3)CCC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCCC2(C1)CNC(=O)O2)C
• InChI: InChI=1S/C14H21N5O3/c1-9(2)21-11-6-10(17-12(15)18-11)19-5-3-4-14(8-19)7-16-13(20)22-14/h6,9H,3-5,7-8H2,1-2H3,(H,16,20)(H2,15,17,18)
• InChIKey: NDYYUWJALSSDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(2-amino-6-isopropoxypyrimidin-4-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-(2-amino-6-isopropoxy-4-pyrimidinyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277629
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.30545864
• LogD (pH = 7.4): 1.5361371
• Log P: 1.6712284
• Molar Refractivity: 82.2039 cm^3
• Polarizability: 30.441572 Å^3
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.89
• LOG S: -3.06
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 3