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

• ChemBase ID: 585078
• 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)c1ccncc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C21H23N3O/c25-21(17-6-10-22-11-7-17)24-14-18(15-4-2-1-3-5-15)20-19(24)16-8-12-23(20)13-9-16/h1-7,10-11,16,18-20H,8-9,12-14H2/t18-,19-,20-/m1/s1
• InChIKey: RYXXPKYJIVPZKK-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-phenyl-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-phenyl-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-isonicotinoyl-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): -0.64943373
• LogD (pH = 7.4): 1.1266702
• Log P: 1.9905442
• Molar Refractivity: 97.8212 cm^3
• Polarizability: 37.775562 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: 1.7
• LOG S: -3.08
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2