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

• ChemBase ID: 431235
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-26-17-4-2-3-16(13-17)18-14-24(21(25)23-9-11-27-12-10-23)19-15-5-7-22(8-6-15)20(18)19/h2-4,13,15,18-20H,5-12,14H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: XTAYRZFVHGDYJF-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3455954
• LogD (pH = 7.4): 0.41483805
• Log P: 1.0916771
• Molar Refractivity: 103.3154 cm^3
• Polarizability: 40.280056 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.69
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 2