9-(2,6-diaminopyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 330699
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3ccccc3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C21H28N6O/c22-17-14-18(25-20(23)24-17)26-12-9-21(10-13-26)8-6-19(28)27(15-21)11-7-16-4-2-1-3-5-16/h1-5,14H,6-13,15H2,(H4,22,23,24,25)
• InChIKey: DVYOPDIUYOUHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,6-diaminopyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2,6-diaminopyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2,6-diaminopyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.08249
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7919498
• LogD (pH = 7.4): 2.0839176
• Log P: 2.2653062
• Molar Refractivity: 113.6544 cm^3
• Polarizability: 41.55313 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.84
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 4