6-methoxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]hexan-1-one

• ChemBase ID: 738881
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H34N2O3/c1-27-15-5-3-4-6-21(26)25-16-20(17-7-9-19(28-2)10-8-17)23-22(25)18-11-13-24(23)14-12-18/h7-10,18,20,22-23H,3-6,11-16H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: LAGLMTQPWRQLIQ-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]hexan-1-one
• IUPAC Traditional name: 6-methoxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]hexan-1-one
• Synonyms: (3R*,3aR*,7aR*)-1-(6-methoxyhexanoyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2704335
• LogD (pH = 7.4): 1.5019028
• Log P: 2.4370606
• Molar Refractivity: 110.8806 cm^3
• Polarizability: 43.54923 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -4.51
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8