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

• ChemBase ID: 533595
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: N1(c2ncc(cn2)OC)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: COc1cnc(nc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C13H17N3O/c1-17-12-6-14-13(15-7-12)16-8-10-4-2-3-5-11(10)9-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3/t10-,11+
• InChIKey: XVPDRNWMSPIUNO-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.877688
• LogD (pH = 7.4): 1.8781214
• Log P: 1.878127
• Molar Refractivity: 68.5607 cm^3
• Polarizability: 25.23178 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: 3.23
• LOG S: -3.65
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2