(3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 419761
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: N1(c2cc(ncn2)OC)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: COc1ncnc(c1)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C14H19N3O/c1-10-3-4-11-7-17(8-12(11)5-10)13-6-14(18-2)16-9-15-13/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: TUJBWFVJCDWXKQ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-(6-methoxy-4-pyrimidinyl)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5619707
• LogD (pH = 7.4): 2.6306655
• Log P: 2.6316173
• Molar Refractivity: 73.5237 cm^3
• Polarizability: 27.067572 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -3.77
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2