methyl 6-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidine-4-carboxylate

• ChemBase ID: 707006
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)c1cc(C(=O)OC)ncn1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-27-21(26)17-11-18(23-13-22-17)25-12-16(14-5-3-2-4-6-14)20-19(25)15-7-9-24(20)10-8-15/h2-6,11,13,15-16,19-20H,7-10,12H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: BIPKQQCDJPVAFX-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidine-4-carboxylate
• Synonyms: methyl 6-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]pyrimidine-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.11517712
• LogD (pH = 7.4): 1.6028063
• Log P: 2.8785424
• Molar Refractivity: 104.166 cm^3
• Polarizability: 39.535492 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -3.07
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4