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

• ChemBase ID: 495911
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H33N3O2/c1-16(27)24-13-9-19(10-14-24)26-15-21(17-3-5-20(28-2)6-4-17)23-22(26)18-7-11-25(23)12-8-18/h3-6,18-19,21-23H,7-15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: BQOFCFGOPSLXNQ-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]piperidin-1-yl}ethanone
• Synonyms: (3R*,3aR*,7aR*)-1-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6337743
• LogD (pH = 7.4): -2.0917757
• Log P: 1.2231771
• Molar Refractivity: 111.2219 cm^3
• Polarizability: 43.579 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -3.75
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3