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

• ChemBase ID: 532606
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)c1[nH]cc(c1)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C22H27N3O2/c1-14-11-18(23-12-14)22(26)25-13-17(16-5-3-4-6-19(16)27-2)21-20(25)15-7-9-24(21)10-8-15/h3-6,11-12,15,17,20-21,23H,7-10,13H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: FEXAMRCXFUSXHW-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7315235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17599645
• LogD (pH = 7.4): 1.9290284
• Log P: 2.563852
• Molar Refractivity: 106.1188 cm^3
• Polarizability: 40.66044 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.15
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3