(2R,3S,6R)-3-(3-methoxyphenyl)-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 562047
• 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)c1ccncc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C22H25N3O2/c1-27-18-4-2-3-17(13-18)19-14-25(22(26)16-5-9-23-10-6-16)20-15-7-11-24(12-8-15)21(19)20/h2-6,9-10,13,15,19-21H,7-8,11-12,14H2,1H3/t19-,20-,21-/m1/s1
• InChIKey: WZRZNGDZLKPFPM-NJDAHSKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-isonicotinoyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49539003
• LogD (pH = 7.4): 1.2482375
• Log P: 1.832873
• Molar Refractivity: 104.2844 cm^3
• Polarizability: 40.28633 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: 1.62
• LOG S: -3.23
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3