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

• ChemBase ID: 369084
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H31N3O2/c1-3-4-11-22-21(25)24-14-18(15-5-7-17(26-2)8-6-15)20-19(24)16-9-12-23(20)13-10-16/h5-8,16,18-20H,3-4,9-14H2,1-2H3,(H,22,25)/t18-,19+,20+/m0/s1
• InChIKey: LGKQRARAZYZGRV-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.288224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27115074
• LogD (pH = 7.4): 1.5022829
• Log P: 2.4104004
• Molar Refractivity: 103.2178 cm^3
• Polarizability: 40.30973 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.83
• LOG S: -5.08
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5