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

• ChemBase ID: 529172
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cnccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H23N3O/c25-21(17-7-4-10-22-13-17)24-14-18(15-5-2-1-3-6-15)20-19(24)16-8-11-23(20)12-9-16/h1-7,10,13,16,18-20H,8-9,11-12,14H2/t18-,19-,20-/m1/s1
• InChIKey: OPDMREUJZSPALO-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.62937975
• LogD (pH = 7.4): 1.1473813
• Log P: 1.9905442
• Molar Refractivity: 97.8212 cm^3
• Polarizability: 37.776196 Å^3
• Polar Surface Area: 36.44 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: 1.8
• LOG S: -3.17
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2