(1s,5s)-3,7-dimethyl-10-(4-methylpyrimidin-2-yl)-3,7,10-triazatricyclo[3.3.3.01,5]undecane

• ChemBase ID: 710933
• Molecular Formular: C15H23N5
• Molecular Mass: 273.37662
• Monoisotopic Mass: 273.19534576
• SMILES: [C@]123[C@@](CN(c4nc(ccn4)C)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)C)CN(C3)c1nccc(n1)C
• InChI: InChI=1S/C15H23N5/c1-12-4-5-16-13(17-12)20-10-14-6-18(2)7-15(14,11-20)9-19(3)8-14/h4-5H,6-11H2,1-3H3/t14-,15+
• InChIKey: AYOGJYIKZAFQAN-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3,7-dimethyl-10-(4-methylpyrimidin-2-yl)-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• IUPAC Traditional name: (1s,5s)-3,7-dimethyl-10-(4-methylpyrimidin-2-yl)-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• Synonyms: (1s,5s)-3,7-dimethyl-10-(4-methylpyrimidin-2-yl)-3,7,10-triazatricyclo[3.3.3.0~1,5~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.057074
• LogD (pH = 7.4): -1.4644591
• Log P: 0.1912429
• Molar Refractivity: 80.9986 cm^3
• Polarizability: 30.723429 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: 1.53
• LOG S: -1.49
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1