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

• ChemBase ID: 533570
• 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)c1cnccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C22H25N3O/c1-15-4-6-16(7-5-15)19-14-25(22(26)18-3-2-10-23-13-18)20-17-8-11-24(12-9-17)21(19)20/h2-7,10,13,17,19-21H,8-9,11-12,14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: PWJYHSBQPKRGJX-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methylphenyl)-5-(pyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-methylphenyl)-5-(pyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methylphenyl)-1-(pyridin-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14744987
• LogD (pH = 7.4): 1.6294199
• Log P: 2.5039656
• Molar Refractivity: 102.8624 cm^3
• Polarizability: 39.541656 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: 2.26
• LOG S: -3.66
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2