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

• ChemBase ID: 498226
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)c1ncc(C#N)cc1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C22H24N4O/c1-27-19-5-3-2-4-17(19)18-14-26(20-7-6-15(12-23)13-24-20)21-16-8-10-25(11-9-16)22(18)21/h2-7,13,16,18,21-22H,8-11,14H2,1H3/t18-,21-,22-/m1/s1
• InChIKey: PGTAZGWXIHAQOA-STZQEDGTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1892998
• LogD (pH = 7.4): 1.934109
• Log P: 3.0934782
• Molar Refractivity: 105.8763 cm^3
• Polarizability: 40.35048 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: 3.47
• LOG S: -4.05
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 3