(3aR,7aS)-2-[4-(pyridin-2-yl)pyrimidin-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 468046
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: N1(c2nc(c3ncccc3)ccn2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: C1=CC[C@H]2[C@@H](C1)CN(C2)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H18N4/c1-2-6-14-12-21(11-13(14)5-1)17-19-10-8-16(20-17)15-7-3-4-9-18-15/h1-4,7-10,13-14H,5-6,11-12H2/t13-,14+
• InChIKey: VWRGUWGQSLNNLS-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[4-(pyridin-2-yl)pyrimidin-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[4-(pyridin-2-yl)pyrimidin-2-yl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[4-(2-pyridinyl)-2-pyrimidinyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.235209
• LogD (pH = 7.4): 3.2370286
• Log P: 3.2370517
• Molar Refractivity: 84.3328 cm^3
• Polarizability: 32.807144 Å^3
• Polar Surface Area: 41.91 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: 3.34
• LOG S: -4.28
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2