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

• ChemBase ID: 572011
• Molecular Formular: C21H22F2N4O
• Molecular Mass: 384.4223864
• Monoisotopic Mass: 384.17616778
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H22F2N4O/c1-12-17(9-24-11-25-12)21(28)27-10-18(14-6-15(22)8-16(23)7-14)20-19(27)13-2-4-26(20)5-3-13/h6-9,11,13,18-20H,2-5,10H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: NKCCREHWTPLZED-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28781956
• LogD (pH = 7.4): 1.5821629
• Log P: 1.7014803
• Molar Refractivity: 101.6667 cm^3
• Polarizability: 38.030308 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -3.33
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2