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

• ChemBase ID: 325117
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1cscc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cscc1
• InChI: InChI=1S/C21H24N2O2S/c1-25-17-4-2-14(3-5-17)18-12-23(21(24)16-8-11-26-13-16)19-15-6-9-22(10-7-15)20(18)19/h2-5,8,11,13,15,18-20H,6-7,9-10,12H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: AGLLAOAZIYBHRM-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3578886
• LogD (pH = 7.4): 2.1227129
• Log P: 2.8309872
• Molar Refractivity: 103.5471 cm^3
• Polarizability: 39.84798 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.45
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3