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

• ChemBase ID: 727643
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C1CCN(CC1)C
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O/c1-23-11-9-17(10-12-23)25-15-19(18-5-3-4-6-20(18)26-2)22-21(25)16-7-13-24(22)14-8-16/h3-6,16-17,19,21-22H,7-15H2,1-2H3/t19-,21-,22-/m1/s1
• InChIKey: JSRVTXZVORNBMH-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(2-methoxyphenyl)-5-(1-methyl-4-piperidinyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.432837
• LogD (pH = 7.4): -1.5417302
• Log P: 1.9962827
• Molar Refractivity: 106.9507 cm^3
• Polarizability: 42.078888 Å^3
• Polar Surface Area: 18.95 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: 2.65
• LOG S: -3.05
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 3