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

• ChemBase ID: 599247
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)Cc1nccnc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)Cc1cnccn1
• InChI: InChI=1S/C22H24N4O3/c27-20(10-16-11-23-5-6-24-16)26-12-17(15-1-2-18-19(9-15)29-13-28-18)22-21(26)14-3-7-25(22)8-4-14/h1-2,5-6,9,11,14,17,21-22H,3-4,7-8,10,12-13H2/t17-,21+,22+/m0/s1
• InChIKey: SICLXIZXSCSFBE-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-(pyrazin-2-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-(pyrazin-2-yl)ethanone
• Synonyms: (2R*,3R*,6R*)-3-(1,3-benzodioxol-5-yl)-5-(pyrazin-2-ylacetyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5489509
• LogD (pH = 7.4): 0.18951048
• Log P: 0.76212096
• Molar Refractivity: 105.1106 cm^3
• Polarizability: 41.408848 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.32
• LOG S: -3.19
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3