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

• ChemBase ID: 334193
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-14-22-11-17(12-23-14)21(26)25-13-18(15-5-3-2-4-6-15)20-19(25)16-7-9-24(20)10-8-16/h2-6,11-12,16,18-20H,7-10,13H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: DYVZNEUQNIMQHK-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8051152
• LogD (pH = 7.4): 0.97913545
• Log P: 1.7521118
• Molar Refractivity: 101.2668 cm^3
• Polarizability: 38.64713 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: 1.24
• LOG S: -2.8
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2