3-ethoxy-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase ID: 332631
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H30N2O2/c1-3-25-13-10-19(24)23-14-18(16-6-4-15(2)5-7-16)21-20(23)17-8-11-22(21)12-9-17/h4-7,17-18,20-21H,3,8-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: PAURHFGGLBDVKP-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5705965
• LogD (pH = 7.4): 1.1841404
• Log P: 2.2871628
• Molar Refractivity: 100.2502 cm^3
• Polarizability: 39.11586 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -4.47
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5