5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase ID: 837924
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5O/c1-23-21-24-10-15(11-25-21)20(28)27-12-17(13-2-4-16(22)5-3-13)19-18(27)14-6-8-26(19)9-7-14/h2-5,10-11,14,17-19H,6-9,12H2,1H3,(H,23,24,25)/t17-,18+,19+/m0/s1
• InChIKey: CFIYXIRQBISGTL-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.813765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7542025
• LogD (pH = 7.4): 0.9888786
• Log P: 1.5789723
• Molar Refractivity: 106.9986 cm^3
• Polarizability: 39.54161 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.85
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3