5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol

• ChemBase ID: 510881
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCCCO)C1CCN2CC1)c1cc(OC)ccc1
• Canonical SMILES: OCCCCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C21H32N2O2/c1-25-18-7-5-6-17(14-18)19-15-23(10-3-2-4-13-24)20-16-8-11-22(12-9-16)21(19)20/h5-7,14,16,19-21,24H,2-4,8-13,15H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: MHAFGLPQLDGBJT-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4305433
• LogD (pH = 7.4): -0.43948957
• Log P: 2.3012657
• Molar Refractivity: 101.9029 cm^3
• Polarizability: 40.04248 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -2.59
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7