(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(pyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 575404
• Molecular Formular: C19H20F2N4
• Molecular Mass: 342.3857064
• Monoisotopic Mass: 342.1656031
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)c1ncccn1
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncccn1
• InChI: InChI=1S/C19H20F2N4/c20-15-4-1-3-13(16(15)21)14-11-25(19-22-7-2-8-23-19)17-12-5-9-24(10-6-12)18(14)17/h1-4,7-8,12,14,17-18H,5-6,9-11H2/t14-,17+,18+/m0/s1
• InChIKey: OOJNUOXCDBNCEB-BMGDILEWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0138937
• LogD (pH = 7.4): 2.6728978
• Log P: 3.0589476
• Molar Refractivity: 92.578 cm^3
• Polarizability: 34.4568 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -3.76
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2