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

• ChemBase ID: 682910
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCOCCO)C1CCN2CC1)c1cc(OC)ccc1
• Canonical SMILES: OCCOCCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C20H30N2O3/c1-24-17-4-2-3-16(13-17)18-14-22(9-11-25-12-10-23)19-15-5-7-21(8-6-15)20(18)19/h2-4,13,15,18-20,23H,5-12,14H2,1H3/t18-,19-,20-/m1/s1
• InChIKey: MNVBEBLQFVGQMA-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethoxy}ethanol
• Synonyms: 2-{2-[(2R*,3S*,6R*)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]ethoxy}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3304005
• LogD (pH = 7.4): -0.8513396
• Log P: 1.2323991
• Molar Refractivity: 98.8354 cm^3
• Polarizability: 38.88428 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