(2R,3R,6R)-N,N-diethyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase ID: 837578
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)N(CC)CC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: CCN(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C21H31N3O2/c1-4-22(5-2)21(25)24-14-18(15-6-8-17(26-3)9-7-15)20-19(24)16-10-12-23(20)13-11-16/h6-9,16,18-20H,4-5,10-14H2,1-3H3/t18-,19+,20+/m0/s1
• InChIKey: VCIZJQXPLMTTCP-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-N,N-diethyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC Traditional name: (2R,3R,6R)-N,N-diethyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• Synonyms: (3R*,3aR*,7aR*)-N,N-diethyl-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5953962
• LogD (pH = 7.4): 1.1786157
• Log P: 2.0237935
• Molar Refractivity: 103.7381 cm^3
• Polarizability: 40.30973 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.69
• LOG S: -4.96
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4