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

• ChemBase ID: 831218
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1ncccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-27-17-6-4-5-16(13-17)18-14-25(22(26)19-7-2-3-10-23-19)20-15-8-11-24(12-9-15)21(18)20/h2-7,10,13,15,18,20-21H,8-9,11-12,14H2,1H3/t18-,20-,21-/m1/s1
• InChIKey: JYAIYZMPWOEOLV-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.055032533
• LogD (pH = 7.4): 1.6750022
• Log P: 2.2187233
• Molar Refractivity: 103.9124 cm^3
• Polarizability: 40.29197 Å^3
• Polar Surface Area: 45.67 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: 2.0
• LOG S: -3.56
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3