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

• ChemBase ID: 615123
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)CCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H32N2O2/c1-2-26-20(25)10-6-7-13-24-16-19(17-8-4-3-5-9-17)22-21(24)18-11-14-23(22)15-12-18/h3-5,8-9,18-19,21-22H,2,6-7,10-16H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: SQSLXZYZRJFNQF-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8478253
• LogD (pH = 7.4): 0.17957565
• Log P: 3.078076
• Molar Refractivity: 104.6941 cm^3
• Polarizability: 41.35496 Å^3
• Polar Surface Area: 32.78 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: 3.49
• LOG S: -3.77
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8