2-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonyl}benzonitrile

• ChemBase ID: 743985
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: N1(c2c(C(=O)c3c(C#N)cccc3)cccn2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)c1cccnc1N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C21H19N3O/c22-12-15-6-3-4-9-18(15)20(25)19-10-5-11-23-21(19)24-13-16-7-1-2-8-17(16)14-24/h1-6,9-11,16-17H,7-8,13-14H2/t16-,17+
• InChIKey: HMYJJNCZJUUOAS-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonyl}benzonitrile
• IUPAC Traditional name: 2-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridine-3-carbonyl}benzonitrile
• Synonyms: 2-({2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-3-pyridinyl}carbonyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.797473
• LogD (pH = 7.4): 3.970002
• Log P: 3.9727569
• Molar Refractivity: 99.9409 cm^3
• Polarizability: 37.09247 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.31
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 3