(2R,3R,6R)-5-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 837865
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H32N4O/c1-17-3-5-18(6-4-17)21-15-27(14-20-13-24-16-26(20)11-12-28-2)22-19-7-9-25(10-8-19)23(21)22/h3-6,13,16,19,21-23H,7-12,14-15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: HUVKLUHPJFZYGJ-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4668729
• LogD (pH = 7.4): 0.12830731
• Log P: 2.343274
• Molar Refractivity: 113.4627 cm^3
• Polarizability: 43.84618 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -2.26
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6