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

• ChemBase ID: 525974
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C20H24N4O2/c1-26-15-4-2-13(3-5-15)16-12-24(20(25)19-21-8-9-22-19)17-14-6-10-23(11-7-14)18(16)17/h2-5,8-9,14,16-18H,6-7,10-12H2,1H3,(H,21,22)/t16-,17+,18+/m0/s1
• InChIKey: MWAJEBUQBQUBCH-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.822485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1704899
• LogD (pH = 7.4): 0.5947221
• Log P: 1.207
• Molar Refractivity: 98.8733 cm^3
• Polarizability: 38.014526 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.07
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3