ethyl 3-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]amino}propanoate

• ChemBase ID: 860158
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-2-27-18(25)8-11-22-21(26)24-14-17(15-6-4-3-5-7-15)20-19(24)16-9-12-23(20)13-10-16/h3-7,16-17,19-20H,2,8-14H2,1H3,(H,22,26)/t17-,19+,20+/m0/s1
• InChIKey: UVWNRCQRPJWFRX-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonylamino]propanoate
• Synonyms: ethyl 3-({[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}amino)propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.348385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3420182
• LogD (pH = 7.4): 0.42140692
• Log P: 1.4618708
• Molar Refractivity: 103.1827 cm^3
• Polarizability: 40.404655 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.57
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6