6-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]hexan-1-ol

• ChemBase ID: 316017
• Molecular Formular: C22H34N2O
• Molecular Mass: 342.51816
• Monoisotopic Mass: 342.26711372
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)CCCCCCO
• Canonical SMILES: OCCCCCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H34N2O/c1-17-6-8-18(9-7-17)20-16-24(12-4-2-3-5-15-25)21-19-10-13-23(14-11-19)22(20)21/h6-9,19-22,25H,2-5,10-16H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: IFGKURNVYUSWCX-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55152375
• LogD (pH = 7.4): 0.303287
• Log P: 3.416927
• Molar Refractivity: 105.0819 cm^3
• Polarizability: 41.15498 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -3.5
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7