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

• ChemBase ID: 659933
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1[nH]ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H25N3O2/c1-26-16-6-4-14(5-7-16)17-13-24(21(25)18-3-2-10-22-18)19-15-8-11-23(12-9-15)20(17)19/h2-7,10,15,17,19-20,22H,8-9,11-13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: LSGODCNHQSOEJW-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.751244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5390406
• LogD (pH = 7.4): 1.2342684
• Log P: 2.0504305
• Molar Refractivity: 101.0776 cm^3
• Polarizability: 38.89661 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: 1.04
• LOG S: -2.65
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3