1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 582025
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)Cn1nc(cc1)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)Cn1ccc(n1)C
• InChI: InChI=1S/C22H26N4O3/c1-14-4-9-25(23-14)12-20(27)26-11-17(16-2-3-18-19(10-16)29-13-28-18)22-21(26)15-5-7-24(22)8-6-15/h2-4,9-10,15,17,21-22H,5-8,11-13H2,1H3/t17-,21+,22+/m0/s1
• InChIKey: GXVJVVSAURVDEG-MTNREXPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(3-methylpyrazol-1-yl)ethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -1.0989192
• LogD (pH = 7.4): 0.639994
• Log P: 1.2110808
• Molar Refractivity: 118.0683 cm^3
• Polarizability: 41.77348 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.66
• LOG S: -4.35
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5