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

• ChemBase ID: 533733
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H22ClN3O/c22-16-6-7-18(23-12-16)21(26)25-13-17(14-4-2-1-3-5-14)20-19(25)15-8-10-24(20)11-9-15/h1-7,12,15,17,19-20H,8-11,13H2/t17-,19-,20-/m1/s1
• InChIKey: XWMWDXPRZRNUKD-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(5-chloropyridine-2-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(5-chloropyridine-2-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-[(5-chloro-2-pyridinyl)carbonyl]-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): 0.40513214
• LogD (pH = 7.4): 2.177892
• Log P: 2.9804392
• Molar Refractivity: 102.254 cm^3
• Polarizability: 39.6588 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: 3.1
• LOG S: -4.53
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2