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

• ChemBase ID: 627364
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)c1nccc(C#N)c1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccc(c1)C#N
• InChI: InChI=1S/C22H24N4O/c1-27-18-4-2-3-17(12-18)19-14-26(20-11-15(13-23)5-8-24-20)21-16-6-9-25(10-7-16)22(19)21/h2-5,8,11-12,16,19,21-22H,6-7,9-10,14H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: GNVHHXNVDIMKLD-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.19735269
• LogD (pH = 7.4): 1.9440477
• Log P: 3.0934782
• Molar Refractivity: 105.8763 cm^3
• Polarizability: 40.34947 Å^3
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -3.6
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 3