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

• ChemBase ID: 431556
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)OCC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-22(2,3)14-27-21(25)24-13-18(15-5-7-17(26-4)8-6-15)20-19(24)16-9-11-23(20)12-10-16/h5-8,16,18-20H,9-14H2,1-4H3/t18-,19+,20+/m0/s1
• InChIKey: GWTMBRCJPLNDCL-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8571922
• LogD (pH = 7.4): 2.6301804
• Log P: 3.437966
• Molar Refractivity: 105.5367 cm^3
• Polarizability: 41.70743 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.02
• LOG S: -4.34
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5