8-(2-aminopyrimidin-4-yl)-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 820920
• Molecular Formular: C21H35N7O2
• Molecular Mass: 417.5483
• Monoisotopic Mass: 417.2852234
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(ncc1)N)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1ccnc(n1)N)C
• InChI: InChI=1S/C21H35N7O2/c1-17(2)26-14-12-25(13-15-26)8-3-9-28-16-21(30-20(28)29)5-10-27(11-6-21)18-4-7-23-19(22)24-18/h4,7,17H,3,5-6,8-16H2,1-2H3,(H2,22,23,24)
• InChIKey: FSIHISYSZFMSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-aminopyrimidin-4-yl)-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(2-aminopyrimidin-4-yl)-3-[3-(4-isopropylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(2-aminopyrimidin-4-yl)-3-[3-(4-isopropylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.831089
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.5133152
• LogD (pH = 7.4): -0.7894964
• Log P: 0.9264391
• Molar Refractivity: 119.4793 cm^3
• Polarizability: 44.906174 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.82
• LOG S: -1.94
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 6