3-[(2-ethylpyrimidin-4-yl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 491641
• Molecular Formular: C18H31N5
• Molecular Mass: 317.47224
• Monoisotopic Mass: 317.25794602
• SMILES: C12(N(CCCN(C1)C)C)CCN(Cc1nc(ncc1)CC)CC2
• Canonical SMILES: CCc1nccc(n1)CN1CCC2(CC1)CN(C)CCCN2C
• InChI: InChI=1S/C18H31N5/c1-4-17-19-9-6-16(20-17)14-23-12-7-18(8-13-23)15-21(2)10-5-11-22(18)3/h6,9H,4-5,7-8,10-15H2,1-3H3
• InChIKey: GOGOKQXKXQMYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethylpyrimidin-4-yl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 3-[(2-ethylpyrimidin-4-yl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 3-[(2-ethylpyrimidin-4-yl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.8959775
• LogD (pH = 7.4): -1.725803
• Log P: 1.034501
• Molar Refractivity: 96.2503 cm^3
• Polarizability: 37.376022 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.83
• LOG S: -1.22
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3