(2R,6S)-4-[2-(4-chlorophenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine

• ChemBase ID: 547005
• Molecular Formular: C18H21ClN4O
• Molecular Mass: 344.83854
• Monoisotopic Mass: 344.14038899
• SMILES: c1(nc(nc2c1CNC2)c1ccc(cc1)Cl)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nc(nc2c1CNC2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN4O/c1-11-9-23(10-12(2)24-11)18-15-7-20-8-16(15)21-17(22-18)13-3-5-14(19)6-4-13/h3-6,11-12,20H,7-10H2,1-2H3/t11-,12+
• InChIKey: UVLAPGFLSKGGRC-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-[2-(4-chlorophenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-[2-(4-chlorophenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
• Synonyms: 2-(4-chlorophenyl)-4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6324128
• LogD (pH = 7.4): 3.3167288
• Log P: 3.7601504
• Molar Refractivity: 106.8728 cm^3
• Polarizability: 37.29976 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.41
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 2