4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-N-methylpyridin-2-amine

• ChemBase ID: 491290
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H28N4O2/c1-24-20-13-17(7-10-25-20)23(28)27-14-19(15-3-5-18(29-2)6-4-15)22-21(27)16-8-11-26(22)12-9-16/h3-7,10,13,16,19,21-22H,8-9,11-12,14H2,1-2H3,(H,24,25)/t19-,21+,22+/m0/s1
• InChIKey: CEGZJOSWOALEDJ-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N-methylpyridin-2-amine
• IUPAC Traditional name: 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N-methylpyridin-2-amine
• Synonyms: 4-{[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7206653
• LogD (pH = 7.4): 1.1149886
• Log P: 1.9001086
• Molar Refractivity: 114.7917 cm^3
• Polarizability: 43.268185 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -4.03
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4