1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 657395
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)Cc1cnccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C23H27N3O2/c1-28-19-6-2-5-18(13-19)20-15-26(21(27)12-16-4-3-9-24-14-16)22-17-7-10-25(11-8-17)23(20)22/h2-6,9,13-14,17,20,22-23H,7-8,10-12,15H2,1H3/t20-,22-,23-/m1/s1
• InChIKey: OUEHIMIHFNTXOX-YMPZKCBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-(3-pyridinylacetyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7654931
• LogD (pH = 7.4): 1.0740939
• Log P: 1.8130383
• Molar Refractivity: 108.3358 cm^3
• Polarizability: 42.34439 Å^3
• Polar Surface Area: 45.67 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: 2.38
• LOG S: -2.69
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4