(3aR,7aS)-2-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 608138
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(c2nc(C(=O)N3CCOCC3)cnc2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(c1cncc(n1)N1C[C@@H]2[C@H](C1)CC=CC2)N1CCOCC1
• InChI: InChI=1S/C17H22N4O2/c22-17(20-5-7-23-8-6-20)15-9-18-10-16(19-15)21-11-13-3-1-2-4-14(13)12-21/h1-2,9-10,13-14H,3-8,11-12H2/t13-,14+
• InChIKey: UAYTVSZXBCOBOS-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[6-(4-morpholinylcarbonyl)-2-pyrazinyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9049767
• LogD (pH = 7.4): 0.90497756
• Log P: 0.90497756
• Molar Refractivity: 89.0612 cm^3
• Polarizability: 32.902294 Å^3
• Polar Surface Area: 58.56 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: 0.82
• LOG S: -2.19
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2