(2R,3S,6R)-5-(oxane-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 669384
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C21H28N2O2/c24-21(17-8-12-25-13-9-17)23-14-18(15-4-2-1-3-5-15)20-19(23)16-6-10-22(20)11-7-16/h1-5,16-20H,6-14H2/t18-,19-,20-/m1/s1
• InChIKey: SKYSHASBJJTAIK-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(oxane-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(oxane-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-phenyl-5-(tetrahydro-2H-pyran-4-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.99215996
• LogD (pH = 7.4): 0.77559954
• Log P: 1.775048
• Molar Refractivity: 98.0583 cm^3
• Polarizability: 38.462955 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -3.74
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2