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

• ChemBase ID: 449314
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1ccncc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O/c1-26-19-4-2-3-18(13-19)20-15-25(14-16-5-9-23-10-6-16)21-17-7-11-24(12-8-17)22(20)21/h2-6,9-10,13,17,20-22H,7-8,11-12,14-15H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: MXNRZKJXSRSLHX-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1395372
• LogD (pH = 7.4): 0.17750305
• Log P: 2.4762774
• Molar Refractivity: 103.9553 cm^3
• Polarizability: 40.762882 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -1.23
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4