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

• ChemBase ID: 400293
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-26-17-4-2-15(3-5-17)18-14-24(21(25)23-10-12-27-13-11-23)19-16-6-8-22(9-7-16)20(18)19/h2-5,16,18-20H,6-14H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: JBUJGTJWIJHSLR-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(morpholine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(morpholine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-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): -1.5275124
• LogD (pH = 7.4): 0.24649936
• Log P: 1.0916771
• Molar Refractivity: 103.3154 cm^3
• Polarizability: 40.280033 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