(2R,3R,6R)-3-phenyl-5-[3-(1H-pyrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 848329
• Molecular Formular: C21H28N4
• Molecular Mass: 336.47382
• Monoisotopic Mass: 336.23139692
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)CCCn1nccc1
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCn1cccn1
• InChI: InChI=1S/C21H28N4/c1-2-6-17(7-3-1)19-16-24(11-5-13-25-12-4-10-22-25)20-18-8-14-23(15-9-18)21(19)20/h1-4,6-7,10,12,18-21H,5,8-9,11,13-16H2/t19-,20+,21+/m0/s1
• InChIKey: REQXEDDAPSGKJL-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5057946
• LogD (pH = 7.4): -0.45451045
• Log P: 2.4166884
• Molar Refractivity: 112.8942 cm^3
• Polarizability: 39.56097 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -2.91
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5