9-(5-chloropyrimidin-2-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 738283
• Molecular Formular: C14H22ClN5
• Molecular Mass: 295.81098
• Monoisotopic Mass: 295.15637341
• SMILES: c1(N2CCC3(N(CCN(C3)C)C)CC2)ncc(cn1)Cl
• Canonical SMILES: CN1CCN(CC21CCN(CC2)c1ncc(cn1)Cl)C
• InChI: InChI=1S/C14H22ClN5/c1-18-7-8-19(2)14(11-18)3-5-20(6-4-14)13-16-9-12(15)10-17-13/h9-10H,3-8,11H2,1-2H3
• InChIKey: BYMJSLZXJGQESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-chloropyrimidin-2-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 9-(5-chloropyrimidin-2-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 9-(5-chloropyrimidin-2-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.311125
• LogD (pH = 7.4): -0.68982846
• Log P: 1.2383044
• Molar Refractivity: 83.2925 cm^3
• Polarizability: 31.582216 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -1.98
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1