(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 497047
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1(C(=O)c2c(nn(c2)C)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H26N4O3/c1-13-16(10-24(2)23-13)22(27)26-11-17(15-3-4-18-19(9-15)29-12-28-18)21-20(26)14-5-7-25(21)8-6-14/h3-4,9-10,14,17,20-21H,5-8,11-12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: IAUQKFRBKUDWFD-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7698339
• LogD (pH = 7.4): 0.92923516
• Log P: 1.3906803
• Molar Refractivity: 119.2399 cm^3
• Polarizability: 41.488068 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.66
• LOG S: -3.49
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2