(2R,3R,6R)-5-(morpholine-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 648354
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C20H27N3O2/c24-20(22-10-12-25-13-11-22)23-14-17(15-4-2-1-3-5-15)19-18(23)16-6-8-21(19)9-7-16/h1-5,16-19H,6-14H2/t17-,18+,19+/m0/s1
• InChIKey: ATFFRORFDFBTQB-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(morpholine-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(morpholine-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(morpholin-4-ylcarbonyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4929283
• LogD (pH = 7.4): 0.2771011
• Log P: 1.2493484
• Molar Refractivity: 96.8522 cm^3
• Polarizability: 37.756645 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.54
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1