(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1-ethyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 688198
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1(C(=O)c2n(ncc2)CC)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CCn1nccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N4O3/c1-2-26-17(5-8-23-26)22(27)25-12-16(15-3-4-18-19(11-15)29-13-28-18)21-20(25)14-6-9-24(21)10-7-14/h3-5,8,11,14,16,20-21H,2,6-7,9-10,12-13H2,1H3/t16-,20+,21+/m0/s1
• InChIKey: UTMGKFPROMRSGA-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6392656
• LogD (pH = 7.4): 1.0642959
• Log P: 1.5361192
• Molar Refractivity: 119.2745 cm^3
• Polarizability: 41.567905 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.11
• LOG S: -3.02
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3