2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-4-carbonitrile

• ChemBase ID: 707853
• Molecular Formular: C22H24N4
• Molecular Mass: 344.45276
• Monoisotopic Mass: 344.20009679
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)c1nccc(C#N)c1
• Canonical SMILES: N#Cc1ccnc(c1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N4/c1-15-2-4-17(5-3-15)19-14-26(20-12-16(13-23)6-9-24-20)21-18-7-10-25(11-8-18)22(19)21/h2-6,9,12,18-19,21-22H,7-8,10-11,14H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: JFRLAVDNCXRWNQ-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-4-carbonitrile
• Synonyms: 2-[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.620208
• LogD (pH = 7.4): 2.2597075
• Log P: 3.7645707
• Molar Refractivity: 104.4543 cm^3
• Polarizability: 39.609474 Å^3
• Polar Surface Area: 43.16 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: 3.49
• LOG S: -3.95
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2