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

• ChemBase ID: 441704
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cncnc1C)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O3/c1-13-16(9-23-11-24-13)22(27)26-10-17(15-2-3-18-19(8-15)29-12-28-18)21-20(26)14-4-6-25(21)7-5-14/h2-3,8-9,11,14,17,20-21H,4-7,10,12H2,1H3/t17-,20+,21+/m0/s1
• InChIKey: VLYZTTRRGAOGRY-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0353183
• LogD (pH = 7.4): 0.6346937
• Log P: 1.0393099
• Molar Refractivity: 107.0008 cm^3
• Polarizability: 41.12915 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.28
• LOG S: -3.15
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2