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

• ChemBase ID: 767870
• Molecular Formular: C19H32N6O2
• Molecular Mass: 376.49638
• Monoisotopic Mass: 376.25867429
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(ncc1)N)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)c1ccnc(n1)N)C)C
• InChI: InChI=1S/C19H32N6O2/c1-15(2)13-23(3)9-4-10-25-14-19(27-18(25)26)6-11-24(12-7-19)16-5-8-21-17(20)22-16/h5,8,15H,4,6-7,9-14H2,1-3H3,(H2,20,21,22)
• InChIKey: ZJBJNAQXSKBFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-aminopyrimidin-4-yl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(2-aminopyrimidin-4-yl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(2-aminopyrimidin-4-yl)-3-{3-[isobutyl(methyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.831089
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2301881
• LogD (pH = 7.4): -1.2889658
• Log P: 1.5502397
• Molar Refractivity: 108.006 cm^3
• Polarizability: 40.424896 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -2.67
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 7