5-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 766590
• Molecular Formular: C22H28FN5
• Molecular Mass: 381.4896232
• Monoisotopic Mass: 381.23287414
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1cnc(nc1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C22H28FN5/c1-26(2)22-24-11-15(12-25-22)13-28-14-19(16-3-5-18(23)6-4-16)21-20(28)17-7-9-27(21)10-8-17/h3-6,11-12,17,19-21H,7-10,13-14H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: QQPPJJSPXZYPOO-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}-N,N-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.626034
• LogD (pH = 7.4): 0.9330046
• Log P: 2.8576424
• Molar Refractivity: 110.9043 cm^3
• Polarizability: 41.804855 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -3.18
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4