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

• ChemBase ID: 782994
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)c2n(ccc2)C)[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)c1cccn1C
• InChI: InChI=1S/C22H27N3O2/c1-23-11-3-4-19(23)22(26)25-14-18(15-5-7-17(27-2)8-6-15)21-20(25)16-9-12-24(21)13-10-16/h3-8,11,16,18,20-21H,9-10,12-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: HDEOXAJIEFPBOH-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.31042027
• LogD (pH = 7.4): 1.4627128
• Log P: 2.2741067
• Molar Refractivity: 105.9743 cm^3
• Polarizability: 40.65714 Å^3
• Polar Surface Area: 37.71 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: 1.5
• LOG S: -3.15
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 3