ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate

• ChemBase ID: 451126
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-2-25-19(24)9-6-12-23-15-18(16-7-4-3-5-8-16)21-20(23)17-10-13-22(21)14-11-17/h3-5,7-8,17-18,20-21H,2,6,9-15H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: HRNKQLAHCXFDHD-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butanoate
• IUPAC Traditional name: ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butanoate
• Synonyms: ethyl 4-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]butanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1779293
• LogD (pH = 7.4): 0.22161049
• Log P: 2.633507
• Molar Refractivity: 100.0931 cm^3
• Polarizability: 39.510868 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.19
• LOG S: -3.41
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7