2-{2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethoxy}ethan-1-ol

• ChemBase ID: 624324
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)CCOCCO
• Canonical SMILES: OCCOCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H30N2O3/c1-24-17-4-2-15(3-5-17)18-14-22(10-12-25-13-11-23)19-16-6-8-21(9-7-16)20(18)19/h2-5,16,18-20,23H,6-14H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: QQJLRUVPZKUHDC-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethoxy}ethanol
• Synonyms: 2-{2-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]ethoxy}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4462976
• LogD (pH = 7.4): -1.0433546
• Log P: 1.2323991
• Molar Refractivity: 98.8354 cm^3
• Polarizability: 38.883682 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -1.68
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7