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

• ChemBase ID: 757826
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: N1(C[C@H]2[C@@H](C1)CC=CC2)c1ccncc1
• Canonical SMILES: C1=CC[C@H]2[C@@H](C1)CN(C2)c1ccncc1
• InChI: InChI=1S/C13H16N2/c1-2-4-12-10-15(9-11(12)3-1)13-5-7-14-8-6-13/h1-2,5-8,11-12H,3-4,9-10H2/t11-,12+
• InChIKey: RIGYXERUWQNYNQ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0798249
• LogD (pH = 7.4): 1.2233489
• Log P: 2.0628502
• Molar Refractivity: 63.3303 cm^3
• Polarizability: 23.614141 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.62
• LOG S: -2.9
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1