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

• ChemBase ID: 834451
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C22H25N3O/c1-15-2-4-16(5-3-15)19-14-25(22(26)18-6-10-23-11-7-18)20-17-8-12-24(13-9-17)21(19)20/h2-7,10-11,17,19-21H,8-9,12-14H2,1H3/t19-,20-,21-/m1/s1
• InChIKey: SCHJVKKQVBTBOV-NJDAHSKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(4-methylphenyl)-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(4-methylphenyl)-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-isonicotinoyl-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16731077
• LogD (pH = 7.4): 1.6084309
• Log P: 2.5039656
• Molar Refractivity: 102.8624 cm^3
• Polarizability: 39.54102 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: 2.16
• LOG S: -3.58
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2