(2R,3S,6R)-5-(3-methoxypropyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 821429
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)CCCOC
• Canonical SMILES: COCCCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C19H28N2O/c1-22-13-5-10-21-14-17(15-6-3-2-4-7-15)19-18(21)16-8-11-20(19)12-9-16/h2-4,6-7,16-19H,5,8-14H2,1H3/t17-,18-,19-/m1/s1
• InChIKey: YHMARUYPCOICEV-GUDVDZBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7930071
• LogD (pH = 7.4): -0.821208
• Log P: 2.1401322
• Molar Refractivity: 90.9453 cm^3
• Polarizability: 35.772606 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -2.43
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5