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

• ChemBase ID: 351766
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1ncc(C#N)cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C22H24N4O/c1-27-18-5-3-16(4-6-18)19-14-26(20-7-2-15(12-23)13-24-20)21-17-8-10-25(11-9-17)22(19)21/h2-7,13,17,19,21-22H,8-11,14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: UOGHNNQUKOAFEJ-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carbonitrile
• Synonyms: 6-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.04758036
• LogD (pH = 7.4): 1.7438952
• Log P: 3.0934782
• Molar Refractivity: 105.8763 cm^3
• Polarizability: 40.348923 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