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

• ChemBase ID: 728640
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cc(ncc1)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-2-19-14-18(8-11-24-19)23(27)26-15-20(16-6-4-3-5-7-16)22-21(26)17-9-12-25(22)13-10-17/h3-8,11,14,17,20-22H,2,9-10,12-13,15H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: KUHKWGNRHIYZCC-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(2-ethylpyridine-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(2-ethylpyridine-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(2-ethylisonicotinoyl)-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): 0.15829708
• LogD (pH = 7.4): 1.9395108
• Log P: 2.8224502
• Molar Refractivity: 107.0396 cm^3
• Polarizability: 41.3856 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -4.14
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3