9-(4-aminopyrimidin-2-yl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 416326
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)nccc1N
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)c2nccc(n2)N)CCC1=O)C
• InChI: InChI=1S/C17H28N6O/c1-21(2)11-12-23-13-17(5-3-15(23)24)6-9-22(10-7-17)16-19-8-4-14(18)20-16/h4,8H,3,5-7,9-13H2,1-2H3,(H2,18,19,20)
• InChIKey: BEVUKPWFWCUKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-aminopyrimidin-2-yl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(4-aminopyrimidin-2-yl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(4-aminopyrimidin-2-yl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.613981
• LogD (pH = 7.4): -0.78261745
• Log P: 0.5052848
• Molar Refractivity: 97.292 cm^3
• Polarizability: 36.040245 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -2.91
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4