(2R,3S,6R)-5-methyl-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 476069
• Molecular Formular: C17H24N2
• Molecular Mass: 256.38586
• Monoisotopic Mass: 256.19394878
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C
• Canonical SMILES: CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C17H24N2/c1-12-3-5-13(6-4-12)15-11-18(2)16-14-7-9-19(10-8-14)17(15)16/h3-6,14-17H,7-11H2,1-2H3/t15-,16-,17-/m1/s1
• InChIKey: MPZKYFKPTNPPGN-BRWVUGGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-methyl-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-methyl-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-methyl-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.310939
• LogD (pH = 7.4): -0.04143412
• Log P: 2.6405692
• Molar Refractivity: 80.0776 cm^3
• Polarizability: 31.341923 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.64
• LOG S: -2.32
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 1